HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=62",
"results": [
{
"id": "mp-1228024",
"created_at": "2022-09-04T14:40:20.318493Z",
"structure_string": "Ba2 Sr2 Fe8 O16\n1.0\n4.151843 -9.605508 0.000000\n4.151843 9.605508 0.000000\n0.000000 0.000000 5.483454\nBa Sr Fe O\n2 2 8 16\ndirect\n0.617358 0.382642 0.780194 Ba\n0.382642 0.617358 0.280194 Ba\n0.128488 0.871512 0.749719 Sr\n0.871512 0.128488 0.249719 Sr\n0.924905 0.504567 0.251877 Fe\n0.495433 0.075095 0.251877 Fe\n0.075095 0.495433 0.751877 Fe\n0.504567 0.924905 0.751877 Fe\n0.773768 0.686125 0.264712 Fe\n0.313875 0.226232 0.264712 Fe\n0.226232 0.313875 0.764712 Fe\n0.686125 0.773768 0.764712 Fe\n0.924518 0.515789 0.598899 O\n0.484211 0.075482 0.598899 O\n0.075482 0.484211 0.098899 O\n0.515789 0.924518 0.098899 O\n0.928360 0.674054 0.108521 O\n0.325946 0.071640 0.108521 O\n0.071640 0.325946 0.608521 O\n0.674054 0.928360 0.608521 O\n0.283611 0.716389 0.650617 O\n0.716389 0.283611 0.150617 O\n0.833605 0.755881 0.597310 O\n0.244119 0.166395 0.597310 O\n0.166395 0.244119 0.097310 O\n0.755881 0.833605 0.097310 O\n0.453705 0.546295 0.761833 O\n0.546295 0.453705 0.261833 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.376218334515832,
"density_atomic": 0.0640195431348582,
"volume": 437.3664451340671,
"volume_molar": 9.406722486779175,
"formula_full": "Ba2 Sr2 Fe8 O16",
"formula_reduced": "BaSr(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -212.92606015,
"energy_per_atom": -7.604502148214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.88606015,
"band_gap": 1.6339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.966000Z",
"spacegroup": 36
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 0.308686 H\n0.308686 0.808686 0.691314 H\n0.305485 0.694515 0.194515 H\n0.805485 0.805485 0.805485 H\n0.194515 0.305485 0.694515 H\n0.694515 0.194515 0.305485 H\n0.548535 0.171953 0.716331 H\n0.283669 0.048535 0.328047 H\n0.671953 0.783669 0.451465 H\n0.048535 0.328047 0.283669 H\n0.783669 0.451465 0.671953 H\n0.171953 0.716331 0.548535 H\n0.451465 0.671953 0.783669 H\n0.716331 0.548535 0.171953 H\n0.328047 0.283669 0.048535 H\n0.951465 0.828047 0.216331 H\n0.216331 0.951465 0.828047 H\n0.828047 0.216331 0.951465 H\n0.581774 0.266324 0.676447 H\n0.323553 0.081774 0.233676 H\n0.766324 0.823553 0.418226 H\n0.081774 0.233676 0.323553 H\n0.823553 0.418226 0.766324 H\n0.266324 0.676447 0.581774 H\n0.418226 0.766324 0.823553 H\n0.676447 0.581774 0.266324 H\n0.233676 0.323553 0.081774 H\n0.918226 0.733676 0.176447 H\n0.176447 0.918226 0.733676 H\n0.733676 0.176447 0.918226 H\n0.475228 0.245684 0.687176 H\n0.312824 0.975228 0.254316 H\n0.745684 0.812824 0.524772 H\n0.975228 0.254316 0.312824 H\n0.812824 0.524772 0.745684 H\n0.245684 0.687176 0.475228 H\n0.524772 0.745684 0.812824 H\n0.687176 0.475228 0.245684 H\n0.254316 0.312824 0.975228 H\n0.024772 0.754316 0.187176 H\n0.187176 0.024772 0.754316 H\n0.754316 0.187176 0.024772 H\n0.489283 0.432179 0.887259 H\n0.112741 0.989283 0.067821 H\n0.932179 0.612741 0.510717 H\n0.989283 0.067821 0.112741 H\n0.612741 0.510717 0.932179 H\n0.432179 0.887259 0.489283 H\n0.510717 0.932179 0.612741 H\n0.887259 0.489283 0.432179 H\n0.067821 0.112741 0.989283 H\n0.010717 0.567821 0.387259 H\n0.387259 0.010717 0.567821 H\n0.567821 0.387259 0.010717 H\n0.412587 0.358733 0.909800 H\n0.090200 0.912587 0.141267 H\n0.858733 0.590200 0.587413 H\n0.912587 0.141267 0.090200 H\n0.590200 0.587413 0.858733 H\n0.358733 0.909800 0.412587 H\n0.587413 0.858733 0.590200 H\n0.909800 0.412587 0.358733 H\n0.141267 0.090200 0.912587 H\n0.087413 0.641267 0.409800 H\n0.409800 0.087413 0.641267 H\n0.641267 0.409800 0.087413 H\n0.420959 0.398346 0.810274 H\n0.189726 0.920959 0.101654 H\n0.898346 0.689726 0.579041 H\n0.920959 0.101654 0.189726 H\n0.689726 0.579041 0.898346 H\n0.398346 0.810274 0.420959 H\n0.579041 0.898346 0.689726 H\n0.810274 0.420959 0.398346 H\n0.101654 0.189726 0.920959 H\n0.079041 0.601654 0.310274 H\n0.310274 0.079041 0.601654 H\n0.601654 0.310274 0.079041 H\n0.472382 0.173448 0.935198 H\n0.064802 0.972382 0.326552 H\n0.673448 0.564802 0.527618 H\n0.972382 0.326552 0.064802 H\n0.564802 0.527618 0.673448 H\n0.173448 0.935198 0.472382 H\n0.527618 0.673448 0.564802 H\n0.935198 0.472382 0.173448 H\n0.326552 0.064802 0.972382 H\n0.027618 0.826552 0.435198 H\n0.435198 0.027618 0.826552 H\n0.826552 0.435198 0.027618 H\n0.565596 0.206870 0.978600 H\n0.021400 0.065596 0.293130 H\n0.706870 0.521400 0.434404 H\n0.065596 0.293130 0.021400 H\n0.521400 0.434404 0.706870 H\n0.206870 0.978600 0.565596 H\n0.434404 0.706870 0.521400 H\n0.978600 0.565596 0.206870 H\n0.293130 0.021400 0.065596 H\n0.934404 0.793130 0.478600 H\n0.478600 0.934404 0.793130 H\n0.793130 0.478600 0.934404 H\n0.566061 0.134840 0.897917 H\n0.102083 0.066061 0.365160 H\n0.634840 0.602083 0.433939 H\n0.066061 0.365160 0.102083 H\n0.602083 0.433939 0.634840 H\n0.134840 0.897917 0.566061 H\n0.433939 0.634840 0.602083 H\n0.897917 0.566061 0.134840 H\n0.365160 0.102083 0.066061 H\n0.933939 0.865160 0.397917 H\n0.397917 0.933939 0.865160 H\n0.865160 0.397917 0.933939 H\n0.444833 0.862323 0.237809 H\n0.762191 0.944833 0.637677 H\n0.362323 0.262191 0.555167 H\n0.944833 0.637677 0.762191 H\n0.262191 0.555167 0.362323 H\n0.862323 0.237809 0.444833 H\n0.555167 0.362323 0.262191 H\n0.237809 0.444833 0.862323 H\n0.637677 0.762191 0.944833 H\n0.055167 0.137677 0.737809 H\n0.737809 0.055167 0.137677 H\n0.137677 0.737809 0.055167 H\n0.384775 0.854209 0.148509 H\n0.851491 0.884775 0.645791 H\n0.354209 0.351491 0.615225 H\n0.884775 0.645791 0.851491 H\n0.351491 0.615225 0.354209 H\n0.854209 0.148509 0.384775 H\n0.615225 0.354209 0.351491 H\n0.148509 0.384775 0.854209 H\n0.645791 0.851491 0.884775 H\n0.115225 0.145791 0.648509 H\n0.648509 0.115225 0.145791 H\n0.145791 0.648509 0.115225 H\n0.492332 0.868587 0.140971 H\n0.859029 0.992332 0.631413 H\n0.368587 0.359029 0.507668 H\n0.992332 0.631413 0.859029 H\n0.359029 0.507668 0.368587 H\n0.868587 0.140971 0.492332 H\n0.507668 0.368587 0.359029 H\n0.140971 0.492332 0.868587 H\n0.631413 0.859029 0.992332 H\n0.007668 0.131413 0.640971 H\n0.640971 0.007668 0.131413 H\n0.131413 0.640971 0.007668 H\n0.534266 0.701259 0.030833 H\n0.969167 0.034266 0.798741 H\n0.201259 0.469167 0.465734 H\n0.034266 0.798741 0.969167 H\n0.469167 0.465734 0.201259 H\n0.701259 0.030833 0.534266 H\n0.465734 0.201259 0.469167 H\n0.030833 0.534266 0.701259 H\n0.798741 0.969167 0.034266 H\n0.965734 0.298741 0.530833 H\n0.530833 0.965734 0.298741 H\n0.298741 0.530833 0.965734 H\n0.501084 0.603442 0.062861 H\n0.937139 0.001084 0.896558 H\n0.103442 0.437139 0.498916 H\n0.001084 0.896558 0.937139 H\n0.437139 0.498916 0.103442 H\n0.603442 0.062861 0.501084 H\n0.498916 0.103442 0.437139 H\n0.062861 0.501084 0.603442 H\n0.896558 0.937139 0.001084 H\n0.998916 0.396558 0.562861 H\n0.562861 0.998916 0.396558 H\n0.396558 0.562861 0.998916 H\n0.591675 0.646350 0.104058 H\n0.895942 0.091675 0.853650 H\n0.146350 0.395942 0.408325 H\n0.091675 0.853650 0.895942 H\n0.395942 0.408325 0.146350 H\n0.646350 0.104058 0.591675 H\n0.408325 0.146350 0.395942 H\n0.104058 0.591675 0.646350 H\n0.853650 0.895942 0.091675 H\n0.908325 0.353650 0.604058 H\n0.604058 0.908325 0.353650 H\n0.353650 0.604058 0.908325 H\n0.466477 0.705795 0.342405 H\n0.657595 0.966477 0.794205 H\n0.205795 0.157595 0.533523 H\n0.966477 0.794205 0.657595 H\n0.157595 0.533523 0.205795 H\n0.705795 0.342405 0.466477 H\n0.533523 0.205795 0.157595 H\n0.342405 0.466477 0.705795 H\n0.794205 0.657595 0.966477 H\n0.033523 0.294205 0.842405 H\n0.842405 0.033523 0.294205 H\n0.294205 0.842405 0.033523 H\n0.565539 0.692670 0.301123 H\n0.698877 0.065539 0.807330 H\n0.192670 0.198877 0.434461 H\n0.065539 0.807330 0.698877 H\n0.198877 0.434461 0.192670 H\n0.692670 0.301123 0.565539 H\n0.434461 0.192670 0.198877 H\n0.301123 0.565539 0.692670 H\n0.807330 0.698877 0.065539 H\n0.934461 0.307330 0.801123 H\n0.801123 0.934461 0.307330 H\n0.307330 0.801123 0.934461 H\n0.496507 0.608932 0.304195 H\n0.695805 0.996507 0.891068 H\n0.108932 0.195805 0.503493 H\n0.996507 0.891068 0.695805 H\n0.195805 0.503493 0.108932 H\n0.608932 0.304195 0.496507 H\n0.503493 0.108932 0.195805 H\n0.304195 0.496507 0.608932 H\n0.891068 0.695805 0.996507 H\n0.003493 0.391068 0.804195 H\n0.804195 0.003493 0.391068 H\n0.391068 0.804195 0.003493 H\n0.535486 0.236667 0.713208 C\n0.286792 0.035486 0.263333 C\n0.736667 0.786792 0.464514 C\n0.035486 0.263333 0.286792 C\n0.786792 0.464514 0.736667 C\n0.236667 0.713208 0.535486 C\n0.464514 0.736667 0.786792 C\n0.713208 0.535486 0.236667 C\n0.263333 0.286792 0.035486 C\n0.964514 0.763333 0.213208 C\n0.213208 0.964514 0.763333 C\n0.763333 0.213208 0.964514 C\n0.455108 0.380539 0.864020 C\n0.135980 0.955108 0.119461 C\n0.880539 0.635980 0.544892 C\n0.955108 0.119461 0.135980 C\n0.635980 0.544892 0.880539 C\n0.380539 0.864020 0.455108 C\n0.544892 0.880539 0.635980 C\n0.864020 0.455108 0.380539 C\n0.119461 0.135980 0.955108 C\n0.044892 0.619461 0.364020 C\n0.364020 0.044892 0.619461 C\n0.619461 0.364020 0.044892 C\n0.535797 0.188214 0.922618 C\n0.077382 0.035797 0.311786 C\n0.688214 0.577382 0.464203 C\n0.035797 0.311786 0.077382 C\n0.577382 0.464203 0.688214 C\n0.188214 0.922618 0.535797 C\n0.464203 0.688214 0.577382 C\n0.922618 0.535797 0.188214 C\n0.311786 0.077382 0.035797 C\n0.964203 0.811786 0.422618 C\n0.422618 0.964203 0.811786 C\n0.811786 0.422618 0.964203 C\n0.443493 0.840285 0.175605 C\n0.824395 0.943493 0.659715 C\n0.340285 0.324395 0.556507 C\n0.943493 0.659715 0.824395 C\n0.324395 0.556507 0.340285 C\n0.840285 0.175605 0.443493 C\n0.556507 0.340285 0.324395 C\n0.175605 0.443493 0.840285 C\n0.659715 0.824395 0.943493 C\n0.056507 0.159715 0.675605 C\n0.675605 0.056507 0.159715 C\n0.159715 0.675605 0.056507 C\n0.530637 0.659239 0.081747 C\n0.918253 0.030637 0.840761 C\n0.159239 0.418253 0.469363 C\n0.030637 0.840761 0.918253 C\n0.418253 0.469363 0.159239 C\n0.659239 0.081747 0.530637 C\n0.469363 0.159239 0.418253 C\n0.081747 0.530637 0.659239 C\n0.840761 0.918253 0.030637 C\n0.969363 0.340761 0.581747 C\n0.581747 0.969363 0.340761 C\n0.340761 0.581747 0.969363 C\n0.502015 0.674349 0.296283 C\n0.703717 0.002015 0.825651 C\n0.174349 0.203717 0.497985 C\n0.002015 0.825651 0.703717 C\n0.203717 0.497985 0.174349 C\n0.674349 0.296283 0.502015 C\n0.497985 0.174349 0.203717 C\n0.296283 0.502015 0.674349 C\n0.825651 0.703717 0.002015 C\n0.997985 0.325651 0.796283 C\n0.796283 0.997985 0.325651 C\n0.325651 0.796283 0.997985 C\n0.798086 0.201914 0.701914 I\n0.298086 0.298086 0.298086 I\n0.701914 0.798086 0.201914 I\n0.201914 0.701914 0.798086 I\n0.199756 0.800244 0.300244 I\n0.699756 0.699756 0.699756 I\n0.300244 0.199756 0.800244 I\n0.800244 0.300244 0.199756 I\n0.655257 0.344743 0.844743 N\n0.155257 0.155257 0.155257 N\n0.844743 0.655257 0.344743 N\n0.344743 0.844743 0.655257 N\n0.341547 0.658453 0.158453 N\n0.841547 0.841547 0.841547 N\n0.158453 0.341547 0.658453 N\n0.658453 0.158453 0.341547 N\n",
"nsites": 336,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 1.8491950967028736,
"density_atomic": 0.07384692878807265,
"volume": 4549.952252777624,
"volume_molar": 8.154896701638677,
"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
"formula_anonymous": "ABC3D9E28",
"energy": -1644.6256365800002,
"energy_per_atom": -4.894719156488096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1638.70563658,
"band_gap": 2.7628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.555000Z",
"spacegroup": 198
},
{
"id": "mp-1030699",
"created_at": "2022-09-04T14:39:42.913733Z",
"structure_string": "Na1 Mg6 B1 O7\n1.0\n7.985964 -0.000000 0.000000\n0.000000 4.463812 0.000000\n0.000000 0.000000 4.463812\nNa Mg B O\n1 6 1 7\ndirect\n0.002401 0.000000 0.000000 Na\n0.002691 0.500000 0.500000 Mg\n0.496838 0.500000 0.500000 Mg\n0.254438 0.000000 0.500000 Mg\n0.744505 0.000000 0.500000 Mg\n0.254438 0.500000 -0.000000 Mg\n0.744505 0.500000 -0.000000 Mg\n0.500967 -0.000000 0.000000 B\n0.326696 0.000000 0.000000 O\n0.676185 0.000000 0.000000 O\n0.749310 0.500000 0.500000 O\n0.998988 -0.000000 0.500000 O\n0.499525 0.000000 0.500000 O\n0.998988 0.500000 0.000000 O\n0.499525 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.0432459129453706,
"density_atomic": 0.09426535778255288,
"volume": 159.1252646025206,
"volume_molar": 6.388498279390828,
"formula_full": "Na1 Mg6 B1 O7",
"formula_reduced": "NaMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -87.63091989,
"energy_per_atom": -5.8420613260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.82191989,
"band_gap": 3.494399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.374000Z",
"spacegroup": 99
},
{
"id": "mp-780333",
"created_at": "2022-09-04T14:39:16.570140Z",
"structure_string": "Li12 Bi8 P12 O48\n1.0\n9.237253 0.000000 0.000000\n0.000000 9.308850 0.000000\n0.000000 9.189796 13.144612\nLi Bi P O\n12 8 12 48\ndirect\n0.111801 0.224830 0.692843 Li\n0.714403 0.180958 0.743647 Li\n0.769980 0.611316 0.179299 Li\n0.269980 0.388684 0.320701 Li\n0.214403 0.819042 0.756353 Li\n0.611801 0.775170 0.807157 Li\n0.388199 0.224830 0.192843 Li\n0.785597 0.180958 0.243647 Li\n0.730020 0.611316 0.679299 Li\n0.230020 0.388684 0.820701 Li\n0.285597 0.819042 0.256353 Li\n0.888199 0.775170 0.307157 Li\n0.446663 0.658854 0.101458 Bi\n0.040415 0.853527 0.900020 Bi\n0.540415 0.146473 0.599980 Bi\n0.946663 0.341146 0.398542 Bi\n0.053337 0.658854 0.601458 Bi\n0.459585 0.853527 0.400020 Bi\n0.959585 0.146473 0.099980 Bi\n0.553337 0.341146 0.898542 Bi\n0.241633 0.464012 0.489387 P\n0.390198 0.067809 0.834780 P\n0.092227 0.734451 0.168029 P\n0.592227 0.265549 0.331971 P\n0.890198 0.932191 0.665220 P\n0.741633 0.535988 0.010613 P\n0.258367 0.464012 0.989387 P\n0.109802 0.067809 0.334780 P\n0.407773 0.734451 0.668029 P\n0.907773 0.265549 0.831971 P\n0.609802 0.932191 0.165220 P\n0.758367 0.535988 0.510613 P\n0.871101 0.546303 0.435151 O\n0.710090 0.344004 0.591775 O\n0.899224 0.115179 0.815159 O\n0.610294 0.756495 0.173794 O\n0.369631 0.346772 0.554842 O\n0.245388 0.054014 0.789637 O\n0.175479 0.391010 0.431172 O\n0.401408 0.911749 0.947405 O\n0.071929 0.808160 0.055398 O\n0.238831 0.635410 0.209005 O\n0.960344 0.618197 0.231863 O\n0.523133 0.065370 0.774669 O\n0.023133 0.934630 0.725331 O\n0.460344 0.381803 0.268137 O\n0.738831 0.364590 0.290995 O\n0.571929 0.191840 0.444602 O\n0.901408 0.088251 0.552595 O\n0.675479 0.608990 0.068828 O\n0.745388 0.945986 0.710363 O\n0.869631 0.653228 0.945158 O\n0.110294 0.243505 0.326206 O\n0.399224 0.884821 0.684841 O\n0.210090 0.655996 0.908225 O\n0.371101 0.453697 0.064849 O\n0.628899 0.546303 0.935151 O\n0.789910 0.344004 0.091775 O\n0.600776 0.115179 0.315159 O\n0.889706 0.756495 0.673794 O\n0.130369 0.346772 0.054842 O\n0.254612 0.054014 0.289637 O\n0.324521 0.391010 0.931172 O\n0.098592 0.911749 0.447405 O\n0.428071 0.808160 0.555398 O\n0.261169 0.635410 0.709005 O\n0.539656 0.618197 0.731863 O\n0.976867 0.065370 0.274669 O\n0.476867 0.934630 0.225331 O\n0.039656 0.381803 0.768137 O\n0.761169 0.364590 0.790995 O\n0.928071 0.191840 0.944602 O\n0.598592 0.088251 0.052595 O\n0.824521 0.608990 0.568828 O\n0.754612 0.945986 0.210363 O\n0.630369 0.653228 0.445158 O\n0.389706 0.243505 0.826206 O\n0.100776 0.884821 0.184841 O\n0.289910 0.655996 0.408225 O\n0.128899 0.453697 0.564849 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.252846919073859,
"density_atomic": 0.07077882437325735,
"volume": 1130.2815596104579,
"volume_molar": 8.508393313008135,
"formula_full": "Li12 Bi8 P12 O48",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -557.37887768,
"energy_per_atom": -6.967235970999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.40287768,
"band_gap": 4.1065,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.449000Z",
"spacegroup": 14
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1245041",
"created_at": "2022-09-04T14:40:42.779267Z",
"structure_string": "Si100\n1.0\n12.653798 -1.387699 2.037969\n-1.437538 12.613952 -1.773289\n1.973539 -1.676174 12.668291\nSi\n100\ndirect\n0.883672 0.340779 0.168841 Si\n0.058932 0.682773 0.610024 Si\n0.120246 0.461280 0.726731 Si\n0.852182 0.450602 0.350605 Si\n0.903925 0.938030 0.991149 Si\n0.485770 0.940738 0.242009 Si\n0.366139 0.674171 0.802085 Si\n0.296047 0.717558 0.134519 Si\n0.567081 0.601354 0.503499 Si\n0.590453 0.875143 0.927030 Si\n0.953364 0.975402 0.759825 Si\n0.639840 0.151172 0.653235 Si\n0.350687 0.091914 0.630709 Si\n0.725438 0.801361 0.643074 Si\n0.528495 0.424633 0.721894 Si\n0.432716 0.708788 0.365262 Si\n0.717241 0.323380 0.119694 Si\n0.044840 0.524290 0.331134 Si\n0.040571 0.005062 0.572656 Si\n0.126248 0.797621 0.159857 Si\n0.600045 0.638989 0.977720 Si\n0.088881 0.056672 0.307294 Si\n0.087598 0.099203 0.050986 Si\n0.336425 0.311646 0.207239 Si\n0.617255 0.587890 0.662766 Si\n0.056965 0.579061 0.903940 Si\n0.364007 0.552382 0.102545 Si\n0.427206 0.434614 0.915345 Si\n0.427401 0.866236 0.080015 Si\n0.905432 0.774689 0.730377 Si\n0.838497 0.727778 0.905066 Si\n0.866776 0.085336 0.935922 Si\n0.537241 0.065401 0.516598 Si\n0.652234 0.884068 0.227012 Si\n0.998705 0.182186 0.570725 Si\n0.933416 0.755696 0.163313 Si\n0.024490 0.223998 0.328239 Si\n0.395105 0.815540 0.705184 Si\n0.313647 0.136547 0.371544 Si\n0.159487 0.980842 0.118900 Si\n0.922349 0.936831 0.272328 Si\n0.068215 0.713236 0.429261 Si\n0.309183 0.947791 0.385276 Si\n0.095273 0.018093 0.860246 Si\n0.786081 0.982871 0.436943 Si\n0.597755 0.889513 0.429270 Si\n0.167794 0.482718 0.976296 Si\n0.152688 0.859416 0.861151 Si\n0.849882 0.944716 0.570372 Si\n0.334992 0.954444 0.868651 Si\n0.270536 0.744268 0.335777 Si\n0.760420 0.086357 0.719776 Si\n0.469021 0.289902 0.418085 Si\n0.963090 0.429549 0.016418 Si\n0.764289 0.305523 0.449340 Si\n0.084724 0.410278 0.424709 Si\n0.532587 0.616909 0.174987 Si\n0.506898 0.423477 0.150680 Si\n0.694205 0.825573 0.024228 Si\n0.993719 0.751968 0.967712 Si\n0.832670 0.412352 0.725181 Si\n0.387496 0.563521 0.469463 Si\n0.585898 0.394235 0.282385 Si\n0.160987 0.315347 0.827107 Si\n0.576296 0.115147 0.209921 Si\n0.281538 0.281248 0.918769 Si\n0.824908 0.006635 0.186882 Si\n0.617319 0.051472 0.883120 Si\n0.410219 0.386488 0.606870 Si\n0.349946 0.119191 0.818118 Si\n0.530919 0.175135 0.843745 Si\n0.685445 0.336060 0.641753 Si\n0.217647 0.672148 0.966643 Si\n0.538007 0.690546 0.839563 Si\n0.201051 0.275769 0.107407 Si\n0.011075 0.491113 0.620925 Si\n0.752247 0.638790 0.193490 Si\n0.170154 0.460783 0.153228 Si\n0.726445 0.500550 0.902585 Si\n0.811942 0.640524 0.603421 Si\n0.937566 0.181182 0.181228 Si\n0.860596 0.723632 0.447182 Si\n0.217381 0.944353 0.578868 Si\n0.563747 0.362448 0.950344 Si\n0.692256 0.137623 0.033107 Si\n0.272204 0.395034 0.401654 Si\n0.217567 0.797508 0.663277 Si\n0.968539 0.256678 0.888286 Si\n0.791846 0.484701 0.046538 Si\n0.865361 0.174512 0.466058 Si\n0.609477 0.188569 0.390336 Si\n0.190322 0.251744 0.504869 Si\n0.888717 0.254916 0.748511 Si\n0.570783 0.793384 0.569931 Si\n0.721908 0.558536 0.348853 Si\n0.120856 0.900713 0.360713 Si\n0.411037 0.153814 0.186767 Si\n0.310416 0.535175 0.656813 Si\n0.351445 0.000850 0.053224 Si\n0.266934 0.243342 0.646242 Si\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.4313031507099865,
"density_atomic": 0.052132416403008225,
"volume": 1918.192305281856,
"volume_molar": 11.551624067156228,
"formula_full": "Si100",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -511.5003629099999,
"energy_per_atom": -5.115003629099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.5003629099999,
"band_gap": 0.0355999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.182000Z",
"spacegroup": 1
},
{
"id": "mp-1188409",
"created_at": "2022-09-04T14:40:20.133142Z",
"structure_string": "Li4 H8 N4\n1.0\n3.682434 0.000000 0.000000\n0.000000 4.932714 0.000000\n0.000000 0.000000 5.518688\nLi H N\n4 8 4\ndirect\n0.250000 0.587484 0.143995 Li\n0.250000 0.087484 0.356005 Li\n0.750000 0.412516 0.856005 Li\n0.750000 0.912516 0.643995 Li\n0.250000 0.207046 0.795998 H\n0.250000 0.707046 0.704002 H\n0.750000 0.792954 0.204002 H\n0.750000 0.292954 0.295998 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.250000 0.197965 0.983860 N\n0.250000 0.697965 0.516140 N\n0.750000 0.802035 0.016140 N\n0.750000 0.302035 0.483860 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.5215699918692984,
"density_atomic": 0.15961115244914853,
"volume": 100.24362179264094,
"volume_molar": 3.7730075045467952,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
"energy": -73.93887471000001,
"energy_per_atom": -4.6211796693750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.49487471,
"band_gap": 3.6967,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.554000Z",
"spacegroup": 62
},
{
"id": "mp-1234154",
"created_at": "2022-09-04T14:40:43.267916Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n5.255013 0.212361 0.404760\n0.966892 9.933195 1.594917\n0.724760 -0.084663 11.396044\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.528712 0.524489 0.933528 Mg\n0.017129 0.593832 0.159012 Au\n0.959794 0.016979 0.004622 Au\n0.185745 0.373856 0.733252 Au\n0.016538 0.969242 0.501560 Au\n0.777095 0.883884 0.275339 Se\n0.023387 0.742132 0.882386 Se\n0.866532 0.293149 0.124608 Se\n0.223450 0.084249 0.717672 Se\n0.431246 0.542001 0.729655 Cl\n0.769861 0.520270 0.329981 Cl\n0.273630 0.141596 0.447733 Cl\n0.767808 0.794903 0.552539 Cl\n0.697394 0.004056 0.153521 O\n0.642764 0.360635 0.032927 O\n0.033736 0.775268 0.212460 O\n0.085891 0.186181 0.038263 O\n0.090011 0.414202 0.096665 O\n0.821772 0.853340 0.968461 O\n0.228140 0.656271 -0.003721 O\n0.978687 0.216596 0.731025 O\n0.981127 0.979627 0.325328 O\n0.810733 0.634439 0.885909 O\n0.242613 0.005663 0.865173 O\n0.046206 0.964393 0.677103 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.11054293032483,
"density_atomic": 0.04233478571861312,
"volume": 590.5309209822781,
"volume_molar": 14.225041317150863,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -122.04055462,
"energy_per_atom": -4.881622184799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.34055462,
"band_gap": 1.2076,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.174000Z",
"spacegroup": 1
},
{
"id": "mp-1234460",
"created_at": "2022-09-04T14:40:43.231631Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.761678 -0.118852 -0.120474\n2.999489 -5.064169 0.065143\n3.101606 1.829192 -10.300929\nHf Mg N O\n8 1 8 4\ndirect\n0.176570 0.315037 0.283890 Hf\n0.007888 0.934845 0.946200 Hf\n0.336397 0.292698 0.995556 Hf\n0.619869 0.407318 0.565786 Hf\n0.497415 0.667414 0.301576 Hf\n0.851799 0.966276 0.239898 Hf\n0.663389 0.600959 0.999344 Hf\n0.859217 0.794591 0.682367 Hf\n0.281184 0.088757 0.571914 Mg\n0.460117 0.015570 0.367220 N\n0.586049 0.237446 0.121985 N\n0.240161 0.767688 0.602641 N\n0.779396 0.317053 0.363022 N\n0.397991 0.569243 0.915018 N\n0.904693 0.562610 0.147785 N\n0.902684 0.457771 0.610473 N\n0.721585 0.871111 0.890253 N\n0.305113 0.917032 0.159739 O\n0.109648 0.680337 0.343094 O\n0.070990 0.236420 0.908326 O\n0.558756 0.116396 0.634185 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"N",
"O"
],
"chemical_system": "Hf-Mg-N-O",
"density": 9.208381757779815,
"density_atomic": 0.07151965949406686,
"volume": 293.62555902188154,
"volume_molar": 8.420259272206946,
"formula_full": "Hf8 Mg1 N8 O4",
"formula_reduced": "Hf8Mg(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -214.17295852,
"energy_per_atom": -10.198712310476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.53695852000004,
"band_gap": 0.2389000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.488000Z",
"spacegroup": 1
},
{
"id": "mp-19310",
"created_at": "2022-09-04T14:39:14.691387Z",
"structure_string": "Na3 Co1 N6 O12\n1.0\n5.521362 -3.970389 0.000000\n5.521362 3.970389 0.000000\n2.666272 0.000000 6.256231\nNa Co N O\n3 1 6 12\ndirect\n0.736397 0.736397 0.736397 Na\n0.263603 0.263603 0.263603 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.796081 0.171220 0.816427 N\n0.203919 0.828780 0.183573 N\n0.171220 0.816427 0.796081 N\n0.828780 0.183573 0.203919 N\n0.183573 0.203919 0.828780 N\n0.816427 0.796081 0.171220 N\n0.304588 0.912696 0.244188 O\n0.244188 0.304588 0.912697 O\n0.755812 0.695412 0.087304 O\n0.237567 0.233635 0.629335 O\n0.233635 0.629335 0.237567 O\n0.766365 0.370665 0.762433 O\n0.912697 0.244188 0.304588 O\n0.629335 0.237567 0.233635 O\n0.762433 0.766365 0.370665 O\n0.695412 0.087303 0.755812 O\n0.087304 0.755812 0.695412 O\n0.370665 0.762433 0.766365 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Co",
"N",
"O"
],
"chemical_system": "Co-N-Na-O",
"density": 2.445338981127864,
"density_atomic": 0.08020484952177143,
"volume": 274.2976282753096,
"volume_molar": 7.508449670945775,
"formula_full": "Na3 Co1 N6 O12",
"formula_reduced": "Na3Co(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -143.63838632,
"energy_per_atom": -6.52901756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.75638632,
"band_gap": 2.5223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.971000Z",
"spacegroup": 148
},
{
"id": "mp-1111632",
"created_at": "2022-09-04T14:39:08.794222Z",
"structure_string": "Rb2 Lu1 Ag1 Cl6\n1.0\n0.000000 5.332740 5.332740\n5.332740 0.000000 5.332740\n5.332740 5.332740 0.000000\nRb Lu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ag\n0.758070 0.241930 0.241930 Cl\n0.241930 0.241930 0.758070 Cl\n0.241930 0.758070 0.758070 Cl\n0.241930 0.758070 0.241930 Cl\n0.758070 0.241930 0.758070 Cl\n0.758070 0.758070 0.241930 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Lu",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Lu-Rb",
"density": 3.6488896328522316,
"density_atomic": 0.03296998688400262,
"volume": 303.3061564501897,
"volume_molar": 18.265523675176244,
"formula_full": "Rb2 Lu1 Ag1 Cl6",
"formula_reduced": "Rb2LuAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.234622650000006,
"energy_per_atom": -4.223462265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.55062265,
"band_gap": 3.681,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.771000Z",
"spacegroup": 225
},
{
"id": "mp-1029144",
"created_at": "2022-09-04T14:42:15.506133Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.719502 -2.978265 0.000000\n1.719502 2.978265 0.000000\n0.000000 0.000000 39.107824\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.705237 Te\n0.333333 0.666667 0.046514 Te\n0.333333 0.666667 0.141351 Te\n0.000000 0.000000 0.609823 Te\n0.000000 0.000000 0.093906 Mo\n0.333333 0.666667 0.281783 Mo\n0.000000 0.000000 0.469637 W\n0.333333 0.666667 0.657558 W\n0.000000 0.000000 0.323670 Se\n0.333333 0.666667 0.427687 Se\n0.333333 0.666667 0.511603 Se\n0.000000 0.000000 0.239980 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.744999347410783,
"density_atomic": 0.029958604198157244,
"volume": 400.55270668244685,
"volume_molar": 20.101539845339065,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.14848235999999,
"energy_per_atom": -6.845706863333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.57248236,
"band_gap": 1.4515000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.243000Z",
"spacegroup": 156
}
]
}