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=is_theoretical&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=58",
"results": [
{
"id": "mp-643577",
"created_at": "2022-09-04T14:46:53.276076Z",
"structure_string": "Mn16 Ge16 O48\n1.0\n5.568531 0.000000 0.000000\n0.000000 9.393998 0.000000\n0.000000 0.000000 19.580389\nMn Ge O\n16 16 48\ndirect\n0.859339 0.654000 0.623639 Mn\n0.140661 0.846000 0.123639 Mn\n0.640661 0.154000 0.376361 Mn\n0.359339 0.346000 0.876361 Mn\n0.140661 0.346000 0.376361 Mn\n0.859339 0.154000 0.876361 Mn\n0.359339 0.846000 0.623639 Mn\n0.640661 0.654000 0.123639 Mn\n0.850730 0.518420 0.877449 Mn\n0.149270 0.981580 0.377449 Mn\n0.649270 0.018420 0.122551 Mn\n0.350730 0.481580 0.622551 Mn\n0.149270 0.481580 0.122551 Mn\n0.850730 0.018420 0.622551 Mn\n0.350730 0.981580 0.877449 Mn\n0.649270 0.518420 0.377449 Mn\n0.534343 0.656750 0.770428 Ge\n0.465657 0.843250 0.270428 Ge\n0.965657 0.156750 0.229572 Ge\n0.034343 0.343250 0.729572 Ge\n0.465657 0.343250 0.229572 Ge\n0.534343 0.156750 0.729572 Ge\n0.034343 0.843250 0.770428 Ge\n0.965657 0.656750 0.270428 Ge\n0.297951 0.662087 0.973062 Ge\n0.702049 0.837913 0.473062 Ge\n0.202049 0.162087 0.026938 Ge\n0.797951 0.337913 0.526938 Ge\n0.702049 0.337913 0.026938 Ge\n0.297951 0.162087 0.526938 Ge\n0.797951 0.837913 0.973062 Ge\n0.202049 0.662087 0.473062 Ge\n0.523523 0.659511 0.680720 O\n0.476477 0.840489 0.180720 O\n0.976477 0.159511 0.319280 O\n0.023523 0.340489 0.819280 O\n0.476477 0.340489 0.319280 O\n0.523523 0.159511 0.819280 O\n0.023523 0.840489 0.680720 O\n0.976477 0.659511 0.180720 O\n0.545435 0.490959 0.809962 O\n0.454565 0.009041 0.309962 O\n0.954565 0.990959 0.190038 O\n0.045435 0.509041 0.690038 O\n0.454565 0.509041 0.190038 O\n0.545435 0.990959 0.690038 O\n0.045435 0.009041 0.809962 O\n0.954565 0.490959 0.309962 O\n0.815628 0.723825 0.805765 O\n0.184372 0.776175 0.305765 O\n0.684372 0.223825 0.194235 O\n0.315628 0.276175 0.694235 O\n0.184372 0.276175 0.194235 O\n0.815628 0.223825 0.694235 O\n0.315628 0.776175 0.805765 O\n0.684372 0.723825 0.305765 O\n0.304141 0.659513 0.063222 O\n0.695859 0.840487 0.563222 O\n0.195859 0.159513 0.936778 O\n0.804141 0.340487 0.436778 O\n0.695859 0.340487 0.936778 O\n0.304141 0.159513 0.436778 O\n0.804141 0.840487 0.063222 O\n0.195859 0.659513 0.563222 O\n0.178709 0.515015 0.931628 O\n0.821291 0.984985 0.431628 O\n0.321291 0.015015 0.068372 O\n0.678709 0.484985 0.568372 O\n0.821291 0.484985 0.068372 O\n0.178709 0.015015 0.568372 O\n0.678709 0.984985 0.931628 O\n0.321291 0.515015 0.431628 O\n0.609356 0.688270 0.945315 O\n0.390644 0.811730 0.445315 O\n0.890644 0.188270 0.054685 O\n0.109356 0.311730 0.554685 O\n0.390644 0.311730 0.054685 O\n0.609356 0.188270 0.554685 O\n0.109356 0.811730 0.945315 O\n0.890644 0.688270 0.445315 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O",
"density": 4.5543081909430505,
"density_atomic": 0.07810477151894346,
"volume": 1024.265207415617,
"volume_molar": 7.7103365682843,
"formula_full": "Mn16 Ge16 O48",
"formula_reduced": "MnGeO3",
"formula_anonymous": "ABC3",
"energy": -627.7405095,
"energy_per_atom": -7.84675636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.0765095,
"band_gap": 1.3076,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.217000Z",
"spacegroup": 61
},
{
"id": "mp-555565",
"created_at": "2022-09-04T14:46:55.269261Z",
"structure_string": "Ag5 Pb2 O6\n1.0\n3.032948 -5.253221 0.000000\n3.032948 5.253221 0.000000\n0.000000 0.000000 6.529279\nAg Pb O\n5 2 6\ndirect\n0.500865 0.000000 0.521456 Ag\n0.000000 0.000000 0.273776 Ag\n0.499135 0.499135 0.521456 Ag\n0.000000 0.500865 0.521456 Ag\n0.000000 0.000000 0.737707 Ag\n0.333333 0.666667 0.020341 Pb\n0.666667 0.333333 0.020341 Pb\n0.000000 0.621832 0.212743 O\n0.376115 0.000000 0.829079 O\n0.621832 0.000000 0.212743 O\n0.378168 0.378168 0.212743 O\n0.000000 0.376115 0.829079 O\n0.623885 0.623885 0.829079 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.378068551580496,
"density_atomic": 0.06248236994469066,
"volume": 208.0586893792215,
"volume_molar": 9.638143952175298,
"formula_full": "Ag5 Pb2 O6",
"formula_reduced": "Ag5(PbO3)2",
"formula_anonymous": "A2B5C6",
"energy": -61.75506749,
"energy_per_atom": -4.750389806923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.63306749000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.774000Z",
"spacegroup": 157
},
{
"id": "mp-27979",
"created_at": "2022-09-04T14:46:54.288294Z",
"structure_string": "La2 I6\n1.0\n2.223589 -7.810888 0.000000\n2.223589 7.810888 0.000000\n0.000000 0.000000 10.163181\nLa I\n2 6\ndirect\n0.258611 0.741389 0.250000 La\n0.741389 0.258611 0.750000 La\n0.655023 0.344977 0.433248 I\n0.344977 0.655023 0.566752 I\n0.094606 0.905394 0.750000 I\n0.905394 0.094606 0.250000 I\n0.655023 0.344977 0.066752 I\n0.344977 0.655023 0.933248 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"I"
],
"chemical_system": "I-La",
"density": 4.888205240941176,
"density_atomic": 0.02266080865644484,
"volume": 353.03241474239104,
"volume_molar": 26.575136180267226,
"formula_full": "La2 I6",
"formula_reduced": "LaI3",
"formula_anonymous": "AB3",
"energy": -33.66394638,
"energy_per_atom": -4.2079932975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.38994638,
"band_gap": 2.0709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.032000Z",
"spacegroup": 63
},
{
"id": "mp-505199",
"created_at": "2022-09-04T14:46:55.285106Z",
"structure_string": "Ti6 P18 O54\n1.0\n9.800490 6.762379 0.000000\n-9.800490 6.762379 0.000000\n0.000000 5.859616 7.743922\nTi P O\n6 18 54\ndirect\n0.909548 0.750420 0.174368 Ti\n0.750420 0.909548 0.674368 Ti\n0.420298 0.244050 0.673159 Ti\n0.244050 0.420298 0.173159 Ti\n0.055764 0.565907 0.709279 Ti\n0.565907 0.055764 0.209279 Ti\n0.506183 0.449985 0.834558 P\n0.449985 0.506183 0.334558 P\n0.659483 0.723140 0.498418 P\n0.723140 0.659483 0.998418 P\n0.071006 0.114855 0.902768 P\n0.114855 0.071006 0.402768 P\n0.158070 0.763576 0.870055 P\n0.763576 0.158070 0.370055 P\n0.097987 0.825336 0.361240 P\n0.825336 0.097987 0.861240 P\n0.411530 0.698330 0.466311 P\n0.698330 0.411530 0.966311 P\n0.309603 0.037193 0.525874 P\n0.037193 0.309603 0.025874 P\n0.378230 0.982172 0.024437 P\n0.982172 0.378230 0.524437 P\n0.771345 0.395234 0.419547 P\n0.395234 0.771345 0.919547 P\n0.992812 0.962871 0.044642 O\n0.962871 0.992812 0.544642 O\n0.725139 0.727723 0.332523 O\n0.727723 0.725139 0.832523 O\n0.853333 0.737182 0.998841 O\n0.737182 0.853333 0.498841 O\n0.093837 0.765932 0.031282 O\n0.765932 0.093837 0.531282 O\n0.972908 0.760875 0.345470 O\n0.760875 0.972908 0.845470 O\n0.808931 0.536935 0.290597 O\n0.536935 0.808931 0.790597 O\n0.423169 0.345683 0.800250 O\n0.345683 0.423169 0.300250 O\n0.215183 0.179038 0.753558 O\n0.179038 0.215183 0.253558 O\n0.483583 0.426930 0.454015 O\n0.426930 0.483583 0.954015 O\n0.348574 0.062246 0.899647 O\n0.062246 0.348574 0.399647 O\n0.627309 0.299560 0.582650 O\n0.299560 0.627309 0.082650 O\n0.408454 0.144437 0.543125 O\n0.144437 0.408454 0.043125 O\n0.846746 0.495892 0.813432 O\n0.495892 0.846746 0.313432 O\n0.087207 0.746364 0.527778 O\n0.746364 0.087207 0.027778 O\n0.002160 0.374944 0.898243 O\n0.374944 0.002160 0.398243 O\n0.267162 0.645003 0.606338 O\n0.645003 0.267162 0.106338 O\n0.072623 0.635021 0.871682 O\n0.635021 0.072623 0.371682 O\n0.065549 0.487779 0.551611 O\n0.487779 0.065549 0.051611 O\n0.634884 0.590407 0.652321 O\n0.590407 0.634884 0.152321 O\n0.497703 0.677991 0.558974 O\n0.677991 0.497703 0.058974 O\n0.591467 0.392174 0.899852 O\n0.392174 0.591467 0.399852 O\n0.983317 0.140975 0.815917 O\n0.140975 0.983317 0.315917 O\n0.191000 0.898289 0.711942 O\n0.898289 0.191000 0.211942 O\n0.235634 0.857424 0.206976 O\n0.857424 0.235634 0.706976 O\n0.889781 0.428724 0.466648 O\n0.428724 0.889781 0.966648 O\n0.315068 0.795460 0.818441 O\n0.795460 0.315068 0.318441 O\n0.087300 0.210663 0.985534 O\n0.210663 0.087300 0.485534 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.7642414307781604,
"density_atomic": 0.07598998169953015,
"volume": 1026.451095993385,
"volume_molar": 7.9249140811903045,
"formula_full": "Ti6 P18 O54",
"formula_reduced": "Ti(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -627.83955464,
"energy_per_atom": -8.04922505948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.74155464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.865000Z",
"spacegroup": 9
},
{
"id": "mp-7390",
"created_at": "2022-09-04T14:46:53.302828Z",
"structure_string": "Sr1 Ge2\n1.0\n2.084944 -3.611230 0.000000\n2.084944 3.611230 0.000000\n0.000000 0.000000 5.199097\nSr Ge\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.597247 Ge\n0.333333 0.666667 0.402753 Ge\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 4.939820019938128,
"density_atomic": 0.03831896715252956,
"volume": 78.29021038219607,
"volume_molar": 15.715822235053269,
"formula_full": "Sr1 Ge2",
"formula_reduced": "SrGe2",
"formula_anonymous": "AB2",
"energy": -12.42004564,
"energy_per_atom": -4.140015213333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42004564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.933000Z",
"spacegroup": 164
},
{
"id": "mp-570123",
"created_at": "2022-09-04T14:46:55.308968Z",
"structure_string": "Cs12 Bi4 Cl24\n1.0\n4.200068 13.757523 0.000000\n-4.200068 13.757523 0.000000\n0.000000 2.239807 13.251354\nCs Bi Cl\n12 4 24\ndirect\n0.024873 0.652333 0.299147 Cs\n0.204654 0.696051 0.932222 Cs\n0.467915 0.840338 0.854884 Cs\n0.975127 0.347667 0.700853 Cs\n0.840338 0.467915 0.354884 Cs\n0.696051 0.204654 0.432222 Cs\n0.652333 0.024873 0.799147 Cs\n0.159662 0.532085 0.645116 Cs\n0.532085 0.159662 0.145116 Cs\n0.303949 0.795346 0.567778 Cs\n0.347667 0.975127 0.200853 Cs\n0.795346 0.303949 0.067778 Cs\n0.783637 0.216363 0.750000 Bi\n0.500000 0.000000 0.500000 Bi\n0.216363 0.783637 0.250000 Bi\n0.000000 0.500000 0.000000 Bi\n0.381111 0.272398 0.419238 Cl\n0.139166 0.361661 0.185483 Cl\n0.361661 0.139166 0.685483 Cl\n0.832849 0.282643 0.564906 Cl\n0.502326 0.611965 0.319159 Cl\n0.611965 0.502326 0.819159 Cl\n0.222511 0.131858 0.465330 Cl\n0.727602 0.618889 0.080762 Cl\n0.272398 0.381111 0.919238 Cl\n0.860834 0.638339 0.814517 Cl\n0.082924 0.031809 0.806310 Cl\n0.917076 0.968191 0.193690 Cl\n0.131858 0.222511 0.965330 Cl\n0.282643 0.832849 0.064906 Cl\n0.031809 0.082924 0.306310 Cl\n0.777489 0.868142 0.534670 Cl\n0.167151 0.717357 0.435094 Cl\n0.638339 0.860834 0.314517 Cl\n0.968191 0.917076 0.693690 Cl\n0.388035 0.497674 0.180841 Cl\n0.618889 0.727602 0.580762 Cl\n0.868142 0.777489 0.034670 Cl\n0.717357 0.167151 0.935094 Cl\n0.497674 0.388035 0.680841 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cs",
"density": 3.5584079075631085,
"density_atomic": 0.026119999865145762,
"volume": 1531.393576053404,
"volume_molar": 23.055669184883413,
"formula_full": "Cs12 Bi4 Cl24",
"formula_reduced": "Cs3BiCl6",
"formula_anonymous": "AB3C6",
"energy": -151.27157644,
"energy_per_atom": -3.7817894109999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.53557644,
"band_gap": 3.8055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.134000Z",
"spacegroup": 15
},
{
"id": "mp-1180593",
"created_at": "2022-09-04T14:46:53.367119Z",
"structure_string": "K4 H12 Se8 O24\n1.0\n16.511118 0.000000 0.000000\n0.000000 6.405264 0.000000\n0.000000 0.216296 6.447975\nK H Se O\n4 12 8 24\ndirect\n0.001203 0.311987 0.754776 K\n0.998797 0.688013 0.245224 K\n0.501203 0.188013 0.245224 K\n0.498797 0.811987 0.754776 K\n0.325126 0.069027 0.532198 H\n0.674874 0.930973 0.467802 H\n0.825126 0.430973 0.467802 H\n0.174874 0.569027 0.532198 H\n0.169142 0.440098 0.027684 H\n0.830858 0.559902 0.972316 H\n0.669142 0.059902 0.972316 H\n0.330858 0.940098 0.027684 H\n0.011121 0.121049 0.242778 H\n0.988879 0.878951 0.757222 H\n0.511121 0.378951 0.757222 H\n0.488879 0.621049 0.242778 H\n0.349606 0.313169 0.784855 Se\n0.650394 0.686831 0.215145 Se\n0.849606 0.186831 0.215145 Se\n0.150394 0.813169 0.784855 Se\n0.150587 0.194731 0.302240 Se\n0.849413 0.805269 0.697760 Se\n0.650587 0.305269 0.697760 Se\n0.349413 0.694731 0.302240 Se\n0.389127 0.107598 0.926008 O\n0.610873 0.892402 0.073992 O\n0.889127 0.392402 0.073992 O\n0.110873 0.607598 0.926008 O\n0.431376 0.398515 0.640655 O\n0.568624 0.601485 0.359345 O\n0.931376 0.101485 0.359345 O\n0.068624 0.898515 0.640655 O\n0.290080 0.183016 0.590642 O\n0.709920 0.816984 0.409358 O\n0.790080 0.316984 0.409358 O\n0.209920 0.683016 0.590642 O\n0.110952 0.393937 0.432372 O\n0.889048 0.606063 0.567628 O\n0.610952 0.106063 0.567628 O\n0.389048 0.893937 0.432372 O\n0.064184 0.111633 0.154725 O\n0.935816 0.888367 0.845275 O\n0.564184 0.388367 0.845275 O\n0.435816 0.611633 0.154725 O\n0.202802 0.316788 0.091518 O\n0.797198 0.683212 0.908482 O\n0.702802 0.183212 0.908482 O\n0.297198 0.816788 0.091518 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se",
"density": 2.8835032990387264,
"density_atomic": 0.07038893217573108,
"volume": 681.9253896360369,
"volume_molar": 8.555522258762624,
"formula_full": "K4 H12 Se8 O24",
"formula_reduced": "KH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -259.47447329,
"energy_per_atom": -5.4057181935416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.98647329,
"band_gap": 4.3334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.839000Z",
"spacegroup": 14
},
{
"id": "mp-31086",
"created_at": "2022-09-04T14:46:53.318480Z",
"structure_string": "Na4 P20\n1.0\n6.552641 0.000000 0.000000\n0.000000 7.084145 0.000000\n0.000000 0.000000 11.056854\nNa P\n4 20\ndirect\n0.250000 0.090026 0.424452 Na\n0.750000 0.909974 0.575548 Na\n0.750000 0.590026 0.075548 Na\n0.250000 0.409974 0.924452 Na\n0.013523 0.093294 0.081658 P\n0.513523 0.906706 0.918342 P\n0.986477 0.593294 0.418342 P\n0.486477 0.406706 0.581658 P\n0.986477 0.906706 0.918342 P\n0.486477 0.093294 0.081658 P\n0.013523 0.406706 0.581658 P\n0.513523 0.593294 0.418342 P\n0.250000 0.633717 0.140597 P\n0.750000 0.366283 0.859403 P\n0.750000 0.133717 0.359403 P\n0.250000 0.866283 0.640597 P\n0.250000 0.480174 0.311058 P\n0.750000 0.519826 0.688942 P\n0.750000 0.980174 0.188942 P\n0.250000 0.019826 0.811058 P\n0.250000 0.565639 0.686032 P\n0.750000 0.434361 0.313968 P\n0.750000 0.065639 0.813968 P\n0.250000 0.934361 0.186032 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Na",
"P"
],
"chemical_system": "Na-P",
"density": 2.3016989306186995,
"density_atomic": 0.04676014508233309,
"volume": 513.2576034086703,
"volume_molar": 12.878789724446952,
"formula_full": "Na4 P20",
"formula_reduced": "NaP5",
"formula_anonymous": "AB5",
"energy": -117.75740502,
"energy_per_atom": -4.9065585425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.75740502,
"band_gap": 1.3958000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.099000Z",
"spacegroup": 62
},
{
"id": "mp-569275",
"created_at": "2022-09-04T14:46:53.327822Z",
"structure_string": "Nd8 W4 C8\n1.0\n5.837861 0.000000 0.000000\n0.000000 5.837861 0.000000\n0.000000 0.000000 10.402519\nNd W C\n8 4 8\ndirect\n0.197157 0.197157 0.343254 Nd\n0.802843 0.802843 0.656746 Nd\n0.302843 0.697157 0.843254 Nd\n0.802843 0.802843 0.343254 Nd\n0.197157 0.197157 0.656746 Nd\n0.697157 0.302843 0.156746 Nd\n0.697157 0.302843 0.843254 Nd\n0.302843 0.697157 0.156746 Nd\n0.176915 0.176915 0.000000 W\n0.823085 0.823085 0.000000 W\n0.323085 0.676915 0.500000 W\n0.676915 0.323085 0.500000 W\n0.000000 0.000000 0.142674 C\n0.500000 0.500000 0.357326 C\n0.500000 0.500000 0.642674 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.857326 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"W",
"C"
],
"chemical_system": "C-Nd-W",
"density": 9.299231770457148,
"density_atomic": 0.056413621140550325,
"volume": 354.5243080597768,
"volume_molar": 10.674976429887892,
"formula_full": "Nd8 W4 C8",
"formula_reduced": "Nd2WC2",
"formula_anonymous": "AB2C2",
"energy": -167.78841194,
"energy_per_atom": -8.389420597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.78841194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.653000Z",
"spacegroup": 136
},
{
"id": "mp-680724",
"created_at": "2022-09-04T14:46:55.371554Z",
"structure_string": "Lu16 B48 O96\n1.0\n7.379372 0.000000 0.000000\n0.000000 12.182308 0.000000\n0.000000 0.000000 15.849992\nLu B O\n16 48 96\ndirect\n0.250000 0.911322 0.548729 Lu\n0.750000 0.411322 0.951271 Lu\n0.750000 0.063316 0.826532 Lu\n0.250000 0.510367 0.378978 Lu\n0.750000 0.088678 0.451271 Lu\n0.250000 0.588678 0.048729 Lu\n0.250000 0.236675 0.371671 Lu\n0.750000 0.489633 0.621022 Lu\n0.750000 0.763325 0.628329 Lu\n0.250000 0.989633 0.878978 Lu\n0.250000 0.563316 0.673468 Lu\n0.750000 0.736675 0.128329 Lu\n0.250000 0.936684 0.173468 Lu\n0.250000 0.263325 0.871671 Lu\n0.750000 0.436684 0.326532 Lu\n0.750000 0.010367 0.121022 Lu\n0.576239 0.642153 0.390259 B\n0.570126 0.815686 0.281969 B\n0.423761 0.142153 0.109741 B\n0.929874 0.815686 0.281969 B\n0.421099 0.516140 0.848905 B\n0.076239 0.357847 0.609741 B\n0.426556 0.154030 0.555599 B\n0.926556 0.654030 0.944401 B\n0.070126 0.315686 0.218031 B\n0.941043 0.175516 0.966806 B\n0.078901 0.983860 0.348905 B\n0.070126 0.184314 0.718031 B\n0.921099 0.016140 0.651095 B\n0.431514 0.871585 0.741028 B\n0.926556 0.845970 0.444401 B\n0.578901 0.016140 0.651095 B\n0.429874 0.315686 0.218031 B\n0.423761 0.357847 0.609741 B\n0.426556 0.345970 0.055599 B\n0.923761 0.642153 0.390259 B\n0.568486 0.128415 0.258972 B\n0.558957 0.324484 0.466806 B\n0.421099 0.983860 0.348905 B\n0.073444 0.154030 0.555599 B\n0.573444 0.845970 0.444401 B\n0.573444 0.654030 0.944401 B\n0.078901 0.516140 0.848905 B\n0.068486 0.628415 0.241028 B\n0.058957 0.675516 0.533194 B\n0.921099 0.483860 0.151095 B\n0.441043 0.675516 0.533194 B\n0.429874 0.184314 0.718031 B\n0.431514 0.628415 0.241028 B\n0.441043 0.824484 0.033194 B\n0.931514 0.371585 0.758972 B\n0.578901 0.483860 0.151095 B\n0.073444 0.345970 0.055599 B\n0.576239 0.857847 0.890259 B\n0.068486 0.871585 0.741028 B\n0.941043 0.324484 0.466806 B\n0.929874 0.684314 0.781969 B\n0.076239 0.142153 0.109741 B\n0.570126 0.684314 0.781969 B\n0.558957 0.175516 0.966806 B\n0.931514 0.128415 0.258972 B\n0.923761 0.857847 0.890259 B\n0.568486 0.371585 0.758972 B\n0.058957 0.824484 0.033194 B\n0.045159 0.380828 0.402718 O\n0.926089 0.765388 0.371161 O\n0.454841 0.380828 0.402718 O\n0.476018 0.269607 0.778087 O\n0.526247 0.789138 0.523849 O\n0.932668 0.121185 0.048425 O\n0.062798 0.569353 0.932465 O\n0.567332 0.121185 0.048425 O\n0.426089 0.265388 0.128839 O\n0.473753 0.210862 0.476151 O\n0.535145 0.575789 0.313938 O\n0.250000 0.455210 0.843148 O\n0.067332 0.621185 0.451575 O\n0.431308 0.600376 0.781854 O\n0.250000 0.396608 0.577702 O\n0.523982 0.730393 0.221913 O\n0.023982 0.269607 0.778087 O\n0.973753 0.710862 0.023849 O\n0.931308 0.100376 0.718146 O\n0.035145 0.075789 0.186062 O\n0.073911 0.234612 0.628839 O\n0.976018 0.769607 0.721913 O\n0.432668 0.621185 0.451575 O\n0.562798 0.430647 0.067535 O\n0.068692 0.600376 0.781854 O\n0.750000 0.900772 0.452065 O\n0.062798 0.930647 0.432465 O\n0.473753 0.289138 0.976151 O\n0.750000 0.360480 0.723913 O\n0.426089 0.234612 0.628839 O\n0.045159 0.119172 0.902718 O\n0.750000 0.640529 0.754374 O\n0.523982 0.769607 0.721913 O\n0.573911 0.734612 0.871161 O\n0.250000 0.044790 0.343148 O\n0.954841 0.619172 0.597282 O\n0.937202 0.069353 0.567535 O\n0.932668 0.378815 0.548425 O\n0.568147 0.064136 0.337661 O\n0.250000 0.103392 0.077702 O\n0.068147 0.564136 0.162339 O\n0.568692 0.399624 0.218146 O\n0.035145 0.424211 0.686062 O\n0.026247 0.210862 0.476151 O\n0.250000 0.099228 0.547935 O\n0.931853 0.064136 0.337661 O\n0.964855 0.924211 0.813938 O\n0.068692 0.899624 0.281854 O\n0.454841 0.119172 0.902718 O\n0.954841 0.880828 0.097282 O\n0.562798 0.069353 0.567535 O\n0.750000 0.305031 0.431797 O\n0.431853 0.935864 0.662339 O\n0.068147 0.935864 0.662339 O\n0.976018 0.730393 0.221913 O\n0.026247 0.289138 0.976151 O\n0.931853 0.435864 0.837661 O\n0.250000 0.639520 0.276087 O\n0.750000 0.139520 0.223913 O\n0.931308 0.399624 0.218146 O\n0.545159 0.619172 0.597282 O\n0.250000 0.694969 0.568203 O\n0.568147 0.435864 0.837661 O\n0.964855 0.575789 0.313938 O\n0.750000 0.544790 0.156852 O\n0.250000 0.140529 0.745626 O\n0.750000 0.603392 0.422298 O\n0.535145 0.924211 0.813938 O\n0.464855 0.424211 0.686062 O\n0.437202 0.930647 0.432465 O\n0.250000 0.400772 0.047935 O\n0.568692 0.100376 0.718146 O\n0.023982 0.230393 0.278087 O\n0.476018 0.230393 0.278087 O\n0.926089 0.734612 0.871161 O\n0.750000 0.859471 0.254374 O\n0.437202 0.569353 0.932465 O\n0.567332 0.378815 0.548425 O\n0.250000 0.805031 0.068203 O\n0.431853 0.564136 0.162339 O\n0.432668 0.878815 0.951575 O\n0.526247 0.710862 0.023849 O\n0.573911 0.765388 0.371161 O\n0.750000 0.194969 0.931797 O\n0.750000 0.599228 0.952065 O\n0.545159 0.880828 0.097282 O\n0.073911 0.265388 0.128839 O\n0.067332 0.878815 0.951575 O\n0.750000 0.955210 0.656852 O\n0.937202 0.430647 0.067535 O\n0.250000 0.359471 0.245626 O\n0.750000 0.896608 0.922298 O\n0.464855 0.075789 0.186062 O\n0.973753 0.789138 0.523849 O\n0.250000 0.860480 0.776087 O\n0.431308 0.899624 0.281854 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Lu",
"B",
"O"
],
"chemical_system": "B-Lu-O",
"density": 5.657199269836704,
"density_atomic": 0.11229022599509812,
"volume": 1424.8791342443694,
"volume_molar": 5.363014195254081,
"formula_full": "Lu16 B48 O96",
"formula_reduced": "Lu(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1379.97712662,
"energy_per_atom": -8.624857041375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.0251266199998,
"band_gap": 5.7476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.756000Z",
"spacegroup": 62
},
{
"id": "mp-21581",
"created_at": "2022-09-04T14:46:53.336117Z",
"structure_string": "Tb2 Fe12 Sn12\n1.0\n4.487339 -9.378739 0.000000\n4.487339 9.378739 0.000000\n0.000000 0.000000 5.432784\nTb Fe Sn\n2 12 12\ndirect\n0.872335 0.127665 0.750000 Tb\n0.127665 0.872335 0.250000 Tb\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.753689 0.753689 0.000000 Fe\n0.246311 0.246311 0.500000 Fe\n0.246311 0.246311 0.000000 Fe\n0.753689 0.753689 0.500000 Fe\n0.627873 0.877846 0.250000 Fe\n0.372127 0.122154 0.750000 Fe\n0.877846 0.627873 0.750000 Fe\n0.122154 0.372127 0.250000 Fe\n0.957958 0.042042 0.250000 Sn\n0.042042 0.957958 0.750000 Sn\n0.459626 0.540374 0.250000 Sn\n0.540374 0.459626 0.750000 Sn\n0.789242 0.210758 0.250000 Sn\n0.210758 0.789242 0.750000 Sn\n0.295192 0.704808 0.250000 Sn\n0.704808 0.295192 0.750000 Sn\n0.538614 0.787394 0.750000 Sn\n0.461386 0.212606 0.250000 Sn\n0.787394 0.538614 0.250000 Sn\n0.212606 0.461386 0.750000 Sn\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Sn"
],
"chemical_system": "Fe-Sn-Tb",
"density": 8.76057438584596,
"density_atomic": 0.05685747693531124,
"volume": 457.2837452773558,
"volume_molar": 10.591642620462391,
"formula_full": "Tb2 Fe12 Sn12",
"formula_reduced": "Tb(FeSn)6",
"formula_anonymous": "AB6C6",
"energy": -161.99418386,
"energy_per_atom": -6.230545533076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.99418386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9244899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.296000Z",
"spacegroup": 63
},
{
"id": "mp-662530",
"created_at": "2022-09-04T14:46:57.256369Z",
"structure_string": "K4 Ni4 P4 S16\n1.0\n8.411613 0.000000 0.000000\n0.000000 8.411613 0.000000\n0.000000 0.000000 10.958116\nK Ni P S\n4 4 4 16\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.249393 0.750607 0.500000 P\n0.750607 0.249393 0.500000 P\n0.250607 0.250607 0.000000 P\n0.749393 0.749393 0.000000 P\n0.262259 0.006188 0.000000 S\n0.993812 0.737741 0.000000 S\n0.506188 0.237741 0.500000 S\n0.006188 0.262259 0.000000 S\n0.493812 0.762259 0.500000 S\n0.865404 0.134596 0.640005 S\n0.737741 0.993812 0.000000 S\n0.365404 0.365404 0.140005 S\n0.237741 0.506188 0.500000 S\n0.865404 0.134596 0.359995 S\n0.762259 0.493812 0.500000 S\n0.365404 0.365404 0.859995 S\n0.634596 0.634596 0.859995 S\n0.634596 0.634596 0.140005 S\n0.134596 0.865404 0.359995 S\n0.134596 0.865404 0.640005 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ni",
"P",
"S"
],
"chemical_system": "K-Ni-P-S",
"density": 2.201865449181975,
"density_atomic": 0.03611300024390496,
"volume": 775.3440536895229,
"volume_molar": 16.675825102668945,
"formula_full": "K4 Ni4 P4 S16",
"formula_reduced": "KNiPS4",
"formula_anonymous": "ABCD4",
"energy": -140.87238764,
"energy_per_atom": -5.031156701428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.82438764,
"band_gap": 0.5294000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.186000Z",
"spacegroup": 136
}
]
}