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=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12148",
"results": [
{
"id": "mp-560209",
"created_at": "2022-09-04T14:45:05.781770Z",
"structure_string": "Li18 Al6 P16 O58\n1.0\n4.835302 -8.374988 0.000000\n4.835302 8.374988 0.000000\n0.000000 0.000000 13.645918\nLi Al P O\n18 6 16 58\ndirect\n0.898826 0.237121 0.064231 Li\n0.333333 0.666667 0.118720 Li\n0.237121 0.338294 0.935769 Li\n0.333333 0.666667 0.618720 Li\n0.101174 0.338294 0.435769 Li\n0.237121 0.898826 0.435769 Li\n0.338294 0.101174 0.064231 Li\n0.338294 0.237121 0.564231 Li\n0.666667 0.333333 0.381280 Li\n0.898826 0.661706 0.564231 Li\n0.666667 0.333333 0.881280 Li\n0.661706 0.762879 0.435769 Li\n0.000000 0.000000 0.500000 Li\n0.762879 0.101174 0.564231 Li\n0.101174 0.762879 0.935769 Li\n0.762879 0.661706 0.064231 Li\n0.000000 0.000000 0.000000 Li\n0.661706 0.898826 0.935769 Li\n0.565479 0.000000 0.750000 Al\n0.434521 0.434521 0.750000 Al\n0.565479 0.565479 0.250000 Al\n0.000000 0.434521 0.250000 Al\n0.434521 0.000000 0.250000 Al\n0.000000 0.565479 0.750000 Al\n0.318473 0.092102 0.842733 P\n0.907898 0.226371 0.842733 P\n0.318473 0.226371 0.342733 P\n0.226371 0.907898 0.657267 P\n0.907898 0.681527 0.342733 P\n0.333333 0.666667 0.870617 P\n0.666667 0.333333 0.129383 P\n0.681527 0.907898 0.157267 P\n0.333333 0.666667 0.370617 P\n0.773629 0.092102 0.342733 P\n0.681527 0.773629 0.657267 P\n0.092102 0.318473 0.657267 P\n0.666667 0.333333 0.629383 P\n0.226371 0.318473 0.157267 P\n0.092102 0.773629 0.157267 P\n0.773629 0.681527 0.842733 P\n0.740596 0.662017 0.340674 O\n0.621395 0.102590 0.330137 O\n0.921422 0.259404 0.340674 O\n0.337983 0.078578 0.340674 O\n0.225407 0.998533 0.566322 O\n0.001467 0.774593 0.066322 O\n0.329150 0.816345 0.331961 O\n0.001467 0.226874 0.566322 O\n0.207858 0.207858 0.250000 O\n0.666667 0.333333 0.518030 O\n0.226874 0.001467 0.933678 O\n0.487196 0.670850 0.331961 O\n0.000000 0.792142 0.250000 O\n0.998533 0.773126 0.433678 O\n0.897410 0.518805 0.330137 O\n0.102590 0.621395 0.169863 O\n0.670850 0.487196 0.168039 O\n0.078578 0.740596 0.659326 O\n0.512804 0.183655 0.168039 O\n0.816345 0.487196 0.668039 O\n0.518805 0.897410 0.169863 O\n0.487196 0.816345 0.831961 O\n0.225407 0.226874 0.066322 O\n0.773126 0.774593 0.566322 O\n0.740596 0.078578 0.840674 O\n0.259404 0.337983 0.659326 O\n0.481195 0.378605 0.330137 O\n0.378605 0.481195 0.169863 O\n0.662017 0.740596 0.159326 O\n0.333333 0.666667 0.481970 O\n0.773126 0.998533 0.066322 O\n0.518805 0.621395 0.669863 O\n0.183655 0.670850 0.831961 O\n0.512804 0.329150 0.668039 O\n0.259404 0.921422 0.159326 O\n0.998533 0.225407 0.933678 O\n0.774593 0.001467 0.433678 O\n0.226874 0.225407 0.433678 O\n0.333333 0.666667 0.981970 O\n0.921422 0.662017 0.840674 O\n0.792142 0.000000 0.250000 O\n0.816345 0.329150 0.168039 O\n0.662017 0.921422 0.659326 O\n0.207858 0.000000 0.750000 O\n0.897410 0.378605 0.830137 O\n0.774593 0.773126 0.933678 O\n0.078578 0.337983 0.159326 O\n0.337983 0.259404 0.840674 O\n0.621395 0.518805 0.830137 O\n0.378605 0.897410 0.669863 O\n0.670850 0.183655 0.668039 O\n0.481195 0.102590 0.830137 O\n0.792142 0.792142 0.750000 O\n0.183655 0.512804 0.331961 O\n0.329150 0.512804 0.831961 O\n0.000000 0.207858 0.750000 O\n0.666667 0.333333 0.018030 O\n0.102590 0.481195 0.669863 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-O-P",
"density": 2.5697997561242008,
"density_atomic": 0.08867180014016475,
"volume": 1105.1991709324727,
"volume_molar": 6.791494872643521,
"formula_full": "Li18 Al6 P16 O58",
"formula_reduced": "Li9Al3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -712.29888776,
"energy_per_atom": -7.26835599755102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.45288776,
"band_gap": 5.3647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.412000Z",
"spacegroup": 165
},
{
"id": "mp-568636",
"created_at": "2022-09-04T14:44:57.248625Z",
"structure_string": "Ti8 Cr16\n1.0\n2.434531 -4.216731 0.000000\n2.434531 4.216731 0.000000\n0.000000 0.000000 15.759876\nTi Cr\n8 16\ndirect\n0.333333 0.666667 0.843850 Ti\n0.000000 0.000000 0.094410 Ti\n0.000000 0.000000 0.905590 Ti\n0.666667 0.333333 0.156150 Ti\n0.000000 0.000000 0.594410 Ti\n0.666667 0.333333 0.343850 Ti\n0.000000 0.000000 0.405590 Ti\n0.333333 0.666667 0.656150 Ti\n0.000000 0.500000 0.500000 Cr\n0.836741 0.163259 0.750000 Cr\n0.666667 0.333333 0.623926 Cr\n0.163259 0.326517 0.250000 Cr\n0.326517 0.163259 0.750000 Cr\n0.836741 0.673483 0.750000 Cr\n0.500000 0.500000 0.000000 Cr\n0.673483 0.836741 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n0.163259 0.836741 0.250000 Cr\n0.333333 0.666667 0.376074 Cr\n0.000000 0.500000 0.000000 Cr\n0.666667 0.333333 0.876074 Cr\n0.500000 0.000000 0.500000 Cr\n0.333333 0.666667 0.123926 Cr\n0.500000 0.000000 0.000000 Cr\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"Cr"
],
"chemical_system": "Cr-Ti",
"density": 6.234565538215937,
"density_atomic": 0.07417153111873978,
"volume": 323.5742829897749,
"volume_molar": 8.119207827002075,
"formula_full": "Ti8 Cr16",
"formula_reduced": "TiCr2",
"formula_anonymous": "AB2",
"energy": -220.07253939,
"energy_per_atom": -9.16968914125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.07253939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.319000Z",
"spacegroup": 194
},
{
"id": "mp-2680",
"created_at": "2022-09-04T14:44:56.234624Z",
"structure_string": "La1 B6\n1.0\n4.154890 0.000000 0.000000\n0.000000 4.154890 0.000000\n0.000000 0.000000 4.154890\nLa B\n1 6\ndirect\n0.000000 0.000000 0.000000 La\n0.800415 0.500000 0.500000 B\n0.199585 0.500000 0.500000 B\n0.500000 0.500000 0.800415 B\n0.500000 0.500000 0.199585 B\n0.500000 0.199585 0.500000 B\n0.500000 0.800415 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"La",
"B"
],
"chemical_system": "B-La",
"density": 4.71752146288909,
"density_atomic": 0.09759317537612047,
"volume": 71.72632689757516,
"volume_molar": 6.170657668213882,
"formula_full": "La1 B6",
"formula_reduced": "LaB6",
"formula_anonymous": "AB6",
"energy": -48.94792879,
"energy_per_atom": -6.9925612557142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.94792879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.109000Z",
"spacegroup": 221
},
{
"id": "mp-1550",
"created_at": "2022-09-04T14:45:04.612261Z",
"structure_string": "Al1 P1\n1.0\n0.000000 2.753556 2.753556\n2.753556 0.000000 2.753556\n2.753556 2.753556 0.000000\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"P"
],
"chemical_system": "Al-P",
"density": 2.3047855617021393,
"density_atomic": 0.047898097103416595,
"volume": 41.75531223467621,
"volume_molar": 12.572818387748516,
"formula_full": "Al1 P1",
"formula_reduced": "AlP",
"formula_anonymous": "AB",
"energy": -10.37842104,
"energy_per_atom": -5.18921052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.37842104,
"band_gap": 1.6294000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.631000Z",
"spacegroup": 216
},
{
"id": "mp-1195429",
"created_at": "2022-09-04T14:44:56.293108Z",
"structure_string": "Th4 Mo8 O36\n1.0\n10.685460 0.000000 0.000000\n0.000000 7.409621 0.000000\n0.000000 0.573174 9.790877\nTh Mo O\n4 8 36\ndirect\n0.539596 0.273315 0.239104 Th\n0.039596 0.726685 0.260896 Th\n0.460404 0.726685 0.760896 Th\n0.960404 0.273315 0.739104 Th\n0.231840 0.379392 0.001460 Mo\n0.731840 0.620608 0.498540 Mo\n0.768160 0.620608 0.998540 Mo\n0.268160 0.379392 0.501460 Mo\n0.597134 0.206434 0.821031 Mo\n0.097134 0.793566 0.678969 Mo\n0.402866 0.793566 0.178969 Mo\n0.902866 0.206434 0.321031 Mo\n0.560780 0.431614 0.755642 O\n0.060780 0.568386 0.744358 O\n0.439220 0.568386 0.244358 O\n0.939220 0.431614 0.255642 O\n0.486396 0.048935 0.758967 O\n0.986396 0.951065 0.741033 O\n0.513604 0.951065 0.241033 O\n0.013604 0.048935 0.258967 O\n0.752169 0.150601 0.763010 O\n0.252169 0.849399 0.736990 O\n0.247831 0.849399 0.236990 O\n0.747831 0.150601 0.263010 O\n0.116654 0.243348 0.920424 O\n0.616654 0.756652 0.579576 O\n0.883346 0.756652 0.079576 O\n0.383346 0.243348 0.420424 O\n0.329808 0.488216 0.874727 O\n0.829808 0.511784 0.625273 O\n0.670192 0.511784 0.125273 O\n0.170192 0.488216 0.374727 O\n0.154779 0.554622 0.091687 O\n0.654779 0.445378 0.408313 O\n0.845221 0.445378 0.908313 O\n0.345221 0.554622 0.591687 O\n0.613359 0.136980 0.460081 O\n0.113359 0.863020 0.039919 O\n0.386641 0.863020 0.539919 O\n0.886641 0.136980 0.960081 O\n0.587593 0.200050 0.003383 O\n0.087593 0.799950 0.496617 O\n0.412407 0.799950 0.996617 O\n0.912407 0.200050 0.503383 O\n0.335739 0.250408 0.113432 O\n0.835739 0.749592 0.386568 O\n0.664261 0.749592 0.886568 O\n0.164261 0.250408 0.613432 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Th",
"Mo",
"O"
],
"chemical_system": "Mo-O-Th",
"density": 4.8660865237524416,
"density_atomic": 0.06191992551777919,
"volume": 775.1947309144883,
"volume_molar": 9.725691220786192,
"formula_full": "Th4 Mo8 O36",
"formula_reduced": "ThMo2O9",
"formula_anonymous": "AB2C9",
"energy": -403.36011935,
"energy_per_atom": -8.403335819791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.01211935,
"band_gap": 0.8298,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9973154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.706000Z",
"spacegroup": 14
},
{
"id": "mp-651026",
"created_at": "2022-09-04T14:44:56.294624Z",
"structure_string": "Os16 C48 Se8 O48\n1.0\n-9.645021 0.000000 0.000000\n-0.086683 -14.189426 0.000000\n4.580217 2.370463 15.780126\nOs C Se O\n16 48 8 48\ndirect\n0.966435 0.658308 0.144029 Os\n0.033565 0.341692 0.855971 Os\n0.543032 0.133714 0.300037 Os\n0.146905 0.560291 0.293302 Os\n0.844073 0.490665 0.193682 Os\n0.895726 0.645924 0.349827 Os\n0.155927 0.509335 0.806318 Os\n0.456968 0.866286 0.699963 Os\n0.258897 0.079985 0.332034 Os\n0.717384 0.923675 0.846723 Os\n0.853095 0.439709 0.706698 Os\n0.741103 0.920015 0.667966 Os\n0.495605 0.924598 0.234973 Os\n0.504395 0.075402 0.765027 Os\n0.104274 0.354076 0.650173 Os\n0.282616 0.076325 0.153277 Os\n0.292159 0.601326 0.394937 C\n0.507513 0.192999 0.723892 C\n0.498838 0.262697 0.326085 C\n0.875724 0.579451 0.039276 C\n0.689092 0.811544 0.581812 C\n0.093273 0.225652 0.896168 C\n0.707841 0.398674 0.605063 C\n0.828885 0.989612 0.604116 C\n0.291778 0.529870 0.237293 C\n0.148409 0.231864 0.602283 C\n0.680119 0.969060 0.951376 C\n0.741170 0.578347 0.371049 C\n0.800069 0.406453 0.261776 C\n0.084413 0.137946 0.279830 C\n0.329319 0.548760 0.892434 C\n0.524598 0.131652 0.879900 C\n0.730128 0.150385 0.376991 C\n0.914759 0.914305 0.902271 C\n0.853348 0.335758 0.882428 C\n0.607972 0.158816 0.207021 C\n0.699000 0.939883 0.252594 C\n0.492487 0.807001 0.276108 C\n0.861132 0.565589 0.681458 C\n0.676657 0.795328 0.857348 C\n0.906727 0.774348 0.103832 C\n0.146652 0.664242 0.117572 C\n0.501162 0.737303 0.673915 C\n0.301000 0.060117 0.747406 C\n0.199931 0.593547 0.738224 C\n0.976134 0.383546 0.547366 C\n0.956872 0.398766 0.148313 C\n0.258830 0.421653 0.628951 C\n0.670681 0.451240 0.107566 C\n0.171115 0.010388 0.395884 C\n0.851591 0.768136 0.397717 C\n0.124276 0.420549 0.960724 C\n0.023866 0.616454 0.452634 C\n0.269872 0.849615 0.623009 C\n0.323343 0.204672 0.142652 C\n0.475402 0.868348 0.120100 C\n0.310908 0.188456 0.418188 C\n0.708222 0.470130 0.762707 C\n0.392028 0.841184 0.792979 C\n0.085241 0.085695 0.097729 C\n0.043128 0.601234 0.851687 C\n0.138868 0.434411 0.318542 C\n0.915587 0.862054 0.720170 C\n0.319881 0.030940 0.048624 C\n0.913602 0.264235 0.700608 Se\n0.781745 0.067309 0.787139 Se\n0.508241 0.007111 0.388151 Se\n0.263468 0.344769 0.802852 Se\n0.736532 0.655231 0.197148 Se\n0.491759 0.992889 0.611849 Se\n0.086398 0.735765 0.299392 Se\n0.218255 0.932691 0.212861 Se\n0.488228 0.736677 0.303731 O\n0.467950 0.827617 0.053042 O\n0.253403 0.674866 0.099858 O\n0.095535 0.598785 0.517094 O\n0.344425 0.825036 0.846928 O\n0.822965 0.945049 0.261619 O\n0.964866 0.092617 0.061348 O\n0.170612 0.155868 0.573140 O\n0.984533 0.659973 0.885356 O\n0.352989 0.459200 0.613971 O\n0.472431 0.342274 0.340650 O\n0.133818 0.155784 0.922113 O\n0.115714 0.968765 0.434329 O\n0.527569 0.657726 0.659350 O\n0.845616 0.161685 0.423419 O\n0.141585 0.360766 0.341941 O\n0.224713 0.648829 0.698282 O\n0.655575 0.174964 0.153072 O\n0.618664 0.374317 0.542518 O\n0.343381 0.005856 0.984090 O\n0.858415 0.639234 0.658059 O\n0.434774 0.577392 0.943449 O\n0.565226 0.422608 0.056551 O\n0.177035 0.054951 0.738381 O\n0.532050 0.172383 0.946958 O\n0.177906 0.463719 0.027062 O\n0.866182 0.844216 0.077887 O\n0.015467 0.340027 0.114644 O\n0.829388 0.844132 0.426860 O\n0.904465 0.401215 0.482906 O\n0.656619 0.994144 0.015910 O\n0.822094 0.536281 0.972938 O\n0.338158 0.253206 0.472074 O\n0.647011 0.540800 0.386029 O\n0.662138 0.717257 0.868314 O\n0.383861 0.509859 0.205971 O\n0.616139 0.490141 0.794029 O\n0.511772 0.263323 0.696269 O\n0.746597 0.325134 0.900142 O\n0.154384 0.838315 0.576581 O\n0.661842 0.746794 0.527926 O\n0.035134 0.907383 0.938652 O\n0.381336 0.625683 0.457482 O\n0.025724 0.827910 0.746350 O\n0.337862 0.282743 0.131686 O\n0.775287 0.351171 0.301718 O\n0.974276 0.172090 0.253650 O\n0.884286 0.031235 0.565671 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Os",
"C",
"Se",
"O"
],
"chemical_system": "C-O-Os-Se",
"density": 3.85976546505812,
"density_atomic": 0.0555651862524503,
"volume": 2159.625623403868,
"volume_molar": 10.837974577534036,
"formula_full": "Os16 C48 Se8 O48",
"formula_reduced": "Os2C6SeO6",
"formula_anonymous": "AB2C6D6",
"energy": -1002.27238195,
"energy_per_atom": -8.352269849583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.52038195,
"band_gap": 1.6708,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.450000Z",
"spacegroup": 2
},
{
"id": "mp-23738",
"created_at": "2022-09-04T14:44:57.262654Z",
"structure_string": "Rb6 Mg6 H18\n1.0\n2.964353 -5.134410 0.000000\n2.964353 5.134410 0.000000\n0.000000 0.000000 14.372808\nRb Mg H\n6 6 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.404817 Rb\n0.666667 0.333333 0.904817 Rb\n0.666667 0.333333 0.595183 Rb\n0.333333 0.666667 0.095183 Rb\n0.333333 0.666667 0.845799 Mg\n0.666667 0.333333 0.345799 Mg\n0.666667 0.333333 0.154201 Mg\n0.333333 0.666667 0.654201 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.476297 0.952595 0.750000 H\n0.523703 0.476297 0.250000 H\n0.952595 0.476297 0.250000 H\n0.047405 0.523703 0.750000 H\n0.476297 0.523703 0.750000 H\n0.523703 0.047405 0.250000 H\n0.165848 0.834152 0.920142 H\n0.165848 0.331697 0.920142 H\n0.668303 0.834152 0.920142 H\n0.331697 0.165848 0.420142 H\n0.834152 0.668303 0.079858 H\n0.834152 0.165848 0.420142 H\n0.165848 0.331697 0.579858 H\n0.834152 0.165848 0.079858 H\n0.331697 0.165848 0.079858 H\n0.668303 0.834152 0.579858 H\n0.165848 0.834152 0.579858 H\n0.834152 0.668303 0.420142 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"H"
],
"chemical_system": "H-Mg-Rb",
"density": 2.568646555366567,
"density_atomic": 0.06856921388447751,
"volume": 437.51413062052484,
"volume_molar": 8.782572263619423,
"formula_full": "Rb6 Mg6 H18",
"formula_reduced": "RbMgH3",
"formula_anonymous": "ABC3",
"energy": -86.54697512,
"energy_per_atom": -2.8848991706666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.32497512,
"band_gap": 2.5619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.008000Z",
"spacegroup": 194
},
{
"id": "mp-568895",
"created_at": "2022-09-04T14:44:56.297717Z",
"structure_string": "Ba2 Sb2 Au2\n1.0\n2.422776 -4.196370 0.000000\n2.422776 4.196370 0.000000\n0.000000 0.000000 9.478305\nBa Sb Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Au"
],
"chemical_system": "Au-Ba-Sb",
"density": 7.85863720798812,
"density_atomic": 0.031131750312844927,
"volume": 192.72928568762183,
"volume_molar": 19.34404811641853,
"formula_full": "Ba2 Sb2 Au2",
"formula_reduced": "BaSbAu",
"formula_anonymous": "ABC",
"energy": -24.58054387,
"energy_per_atom": -4.096757311666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.19654387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.441000Z",
"spacegroup": 194
},
{
"id": "mp-557958",
"created_at": "2022-09-04T14:45:04.617680Z",
"structure_string": "Cs2 K1 Ni1 F6\n1.0\n0.000000 4.546668 4.546668\n4.546668 0.000000 4.546668\n4.546668 4.546668 0.000000\nCs K Ni F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ni\n0.787320 0.212680 0.787320 F\n0.212680 0.212680 0.787320 F\n0.787320 0.787320 0.212680 F\n0.787320 0.212680 0.212680 F\n0.212680 0.787320 0.212680 F\n0.212680 0.787320 0.787320 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ni",
"F"
],
"chemical_system": "Cs-F-K-Ni",
"density": 4.218881689809392,
"density_atomic": 0.05319738390441024,
"volume": 187.97916863673,
"volume_molar": 11.320370134781655,
"formula_full": "Cs2 K1 Ni1 F6",
"formula_reduced": "Cs2KNiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.20527062,
"energy_per_atom": -4.620527062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89227062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.996000Z",
"spacegroup": 225
},
{
"id": "mp-1194130",
"created_at": "2022-09-04T14:44:55.990563Z",
"structure_string": "Zr16 Pd8 N4\n1.0\n0.000000 6.281835 6.281835\n6.281835 0.000000 6.281835\n6.281835 6.281835 0.000000\nZr Pd N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.819440 0.819440 0.180560 Zr\n0.180560 0.180560 0.819440 Zr\n0.819440 0.180560 0.819440 Zr\n0.180560 0.819440 0.180560 Zr\n0.180560 0.819440 0.819440 Zr\n0.819440 0.180560 0.180560 Zr\n0.430560 0.430560 0.069440 Zr\n0.069440 0.069440 0.430560 Zr\n0.430560 0.069440 0.430560 Zr\n0.069440 0.430560 0.069440 Zr\n0.069440 0.430560 0.430560 Zr\n0.430560 0.069440 0.069440 Zr\n0.767262 0.410913 0.410913 Pd\n0.410913 0.767262 0.410913 Pd\n0.410913 0.410913 0.767262 Pd\n0.410913 0.410913 0.410913 Pd\n0.482738 0.839087 0.839087 Pd\n0.839087 0.482738 0.839087 Pd\n0.839087 0.839087 0.482738 Pd\n0.839087 0.839087 0.839087 Pd\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Pd",
"N"
],
"chemical_system": "N-Pd-Zr",
"density": 7.927795288796159,
"density_atomic": 0.05647658925655665,
"volume": 495.7806476733957,
"volume_molar": 10.6630744513327,
"formula_full": "Zr16 Pd8 N4",
"formula_reduced": "Zr4Pd2N",
"formula_anonymous": "AB2C4",
"energy": -238.90885509,
"energy_per_atom": -8.532459110357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.46485509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.142000Z",
"spacegroup": 227
},
{
"id": "mp-1197505",
"created_at": "2022-09-04T14:44:55.994840Z",
"structure_string": "Cs4 Fe8 F24\n1.0\n7.370553 0.000000 0.000000\n0.000000 7.611246 0.000000\n0.000000 0.000000 10.609131\nCs Fe F\n4 8 24\ndirect\n0.488409 0.250000 0.125878 Cs\n0.988409 0.250000 0.374122 Cs\n0.511591 0.750000 0.874122 Cs\n0.011591 0.750000 0.625878 Cs\n0.278853 0.250000 0.762321 Fe\n0.778853 0.250000 0.737679 Fe\n0.721147 0.750000 0.237679 Fe\n0.221147 0.750000 0.262321 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.650646 0.974296 0.350762 F\n0.150646 0.525704 0.149238 F\n0.349354 0.474296 0.649238 F\n0.849354 0.025704 0.850762 F\n0.349354 0.025704 0.649238 F\n0.849354 0.474296 0.850762 F\n0.650646 0.525704 0.350762 F\n0.150646 0.974296 0.149238 F\n0.218851 0.441902 0.904869 F\n0.718851 0.058098 0.595131 F\n0.781149 0.941902 0.095131 F\n0.281149 0.558098 0.404869 F\n0.781149 0.558098 0.095131 F\n0.281149 0.941902 0.404869 F\n0.218851 0.058098 0.904869 F\n0.718851 0.441902 0.595131 F\n0.959039 0.250000 0.050190 F\n0.459039 0.250000 0.449810 F\n0.040961 0.750000 0.949810 F\n0.540961 0.750000 0.550190 F\n0.038246 0.250000 0.674122 F\n0.538246 0.250000 0.825878 F\n0.961754 0.750000 0.325878 F\n0.461754 0.750000 0.174122 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.001903555507789,
"density_atomic": 0.06048767010325954,
"volume": 595.1626164232113,
"volume_molar": 9.955980697751295,
"formula_full": "Cs4 Fe8 F24",
"formula_reduced": "CsFe2F6",
"formula_anonymous": "AB2C6",
"energy": -217.09061446,
"energy_per_atom": -6.030294846111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.95461446,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0001682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.234000Z",
"spacegroup": 62
},
{
"id": "mp-13903",
"created_at": "2022-09-04T14:44:56.002729Z",
"structure_string": "Zn1 Sn1 F6\n1.0\n4.942930 -2.665784 0.000000\n4.942930 2.665784 0.000000\n3.505239 0.000000 4.387740\nZn Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.131005 0.362080 0.753430 F\n0.362080 0.753430 0.131005 F\n0.246570 0.868995 0.637920 F\n0.637920 0.246570 0.868995 F\n0.868995 0.637920 0.246570 F\n0.753430 0.131005 0.362080 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"F"
],
"chemical_system": "F-Sn-Zn",
"density": 4.2809928050429535,
"density_atomic": 0.06918464057287373,
"volume": 115.6326018861574,
"volume_molar": 8.704447562543518,
"formula_full": "Zn1 Sn1 F6",
"formula_reduced": "ZnSnF6",
"formula_anonymous": "ABC6",
"energy": -38.7417666,
"energy_per_atom": -4.842720825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.9697666,
"band_gap": 3.7147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.057000Z",
"spacegroup": 148
}
]
}