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{
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"results": [
{
"id": "mp-1191952",
"created_at": "2022-09-04T14:43:38.652244Z",
"structure_string": "Cs6 Sn2 P2 Se14\n1.0\n-0.012047 -0.000999 7.744855\n-9.617145 -0.030012 3.544252\n-2.296135 -12.549460 0.367639\nCs Sn P Se\n6 2 2 14\ndirect\n0.669434 0.619340 0.401482 Cs\n0.330566 0.380660 0.598518 Cs\n0.626670 0.687870 0.021523 Cs\n0.373330 0.312130 0.978477 Cs\n0.056652 0.971336 0.799974 Cs\n0.943348 0.028664 0.200026 Cs\n0.595088 0.923479 0.633611 Sn\n0.404912 0.076521 0.366389 Sn\n0.219622 0.558338 0.221999 P\n0.780378 0.441662 0.778001 P\n0.325949 0.904921 0.527294 Se\n0.674051 0.095079 0.472706 Se\n0.530964 0.016495 0.802251 Se\n0.469036 0.983505 0.197749 Se\n0.923519 0.730588 0.627583 Se\n0.076481 0.269412 0.372417 Se\n0.032108 0.426234 0.206175 Se\n0.967892 0.573766 0.793825 Se\n0.143622 0.668493 0.356551 Se\n0.856378 0.331507 0.643449 Se\n0.133384 0.691297 0.062243 Se\n0.866615 0.308703 0.937757 Se\n0.503219 0.407324 0.236381 Se\n0.496781 0.592676 0.763619 Se\n",
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],
"chemical_system": "Cs-P-Se-Sn",
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"volume": 933.661556394845,
"volume_molar": 23.427672145043477,
"formula_full": "Cs6 Sn2 P2 Se14",
"formula_reduced": "Cs3SnPSe7",
"formula_anonymous": "ABC3D7",
"energy": -96.8231292,
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"updated_at": "2021-11-28T01:36:18.037000Z",
"spacegroup": 2
},
{
"id": "mp-1211124",
"created_at": "2022-09-04T14:41:12.145658Z",
"structure_string": "Li6 Ni1 Cl8\n1.0\n0.000000 5.135339 5.135339\n5.135339 0.000000 5.135339\n5.135339 5.135339 0.000000\nLi Ni Cl\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.765642 0.234358 0.234358 Cl\n0.234358 0.765642 0.765642 Cl\n0.234358 0.765642 0.234358 Cl\n0.765642 0.234358 0.765642 Cl\n0.234358 0.234358 0.765642 Cl\n0.765642 0.765642 0.234358 Cl\n",
"nsites": 15,
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"elements": [
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"Ni",
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],
"chemical_system": "Cl-Li-Ni",
"density": 2.353973537729073,
"density_atomic": 0.05538012214608954,
"volume": 270.85530726044396,
"volume_molar": 10.874191906102954,
"formula_full": "Li6 Ni1 Cl8",
"formula_reduced": "Li6NiCl8",
"formula_anonymous": "AB6C8",
"energy": -60.51454513,
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"band_gap": 1.3726,
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"total_magnetization": 2.0070987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.020000Z",
"spacegroup": 225
},
{
"id": "mp-1192665",
"created_at": "2022-09-04T14:40:29.728397Z",
"structure_string": "Mg2 Cl4 O20\n1.0\n7.321371 0.000000 0.000000\n0.000000 7.321371 0.000000\n0.000000 0.000000 9.742876\nMg Cl O\n2 4 20\ndirect\n0.500000 0.000000 0.748717 Mg\n0.000000 0.500000 0.248717 Mg\n0.000000 0.000000 0.509152 Cl\n0.000000 0.000000 0.009152 Cl\n0.500000 0.500000 0.485110 Cl\n0.500000 0.500000 0.985110 Cl\n0.000000 0.829244 0.589196 O\n0.000000 0.170756 0.589196 O\n0.170756 0.000000 0.089196 O\n0.829244 0.000000 0.089196 O\n0.500000 0.671231 0.405610 O\n0.500000 0.328769 0.405610 O\n0.328769 0.500000 0.905610 O\n0.671231 0.500000 0.905610 O\n0.500000 0.000000 0.546477 O\n0.000000 0.500000 0.046477 O\n0.500000 0.000000 0.951432 O\n0.000000 0.500000 0.451432 O\n0.698114 0.811144 0.745150 O\n0.301886 0.188856 0.745150 O\n0.188856 0.698114 0.245150 O\n0.811144 0.301886 0.245150 O\n0.301886 0.811144 0.745150 O\n0.698114 0.188856 0.745150 O\n0.811144 0.698114 0.245150 O\n0.188856 0.301886 0.245150 O\n",
"nsites": 26,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 1.6229168429199134,
"density_atomic": 0.04978532464168344,
"volume": 522.2422508465706,
"volume_molar": 12.096216713143376,
"formula_full": "Mg2 Cl4 O20",
"formula_reduced": "Mg(ClO5)2",
"formula_anonymous": "AB2C10",
"energy": -104.89489199,
"energy_per_atom": -4.034418922692308,
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"updated_at": "2021-11-28T01:35:00.168000Z",
"spacegroup": 105
},
{
"id": "mp-559071",
"created_at": "2022-09-04T14:40:05.411295Z",
"structure_string": "Ag8 Bi8 S12 Cl8\n1.0\n-7.317419 0.000000 0.000000\n0.365834 11.174938 0.000000\n-0.067920 -2.940676 -11.035463\nAg Bi S Cl\n8 8 12 8\ndirect\n0.513642 0.709712 0.300421 Ag\n0.983156 0.309268 0.204361 Ag\n0.254817 0.505414 0.352074 Ag\n0.745183 0.494586 0.647926 Ag\n0.255879 0.494460 0.851982 Ag\n0.744121 0.505540 0.148018 Ag\n0.016844 0.690732 0.795639 Ag\n0.486358 0.290288 0.699579 Ag\n0.926682 0.798700 0.487106 Bi\n0.109881 0.797952 0.158105 Bi\n0.388313 0.205481 0.015672 Bi\n0.611687 0.794519 0.984328 Bi\n0.890119 0.202048 0.841895 Bi\n0.073318 0.201300 0.512894 Bi\n0.572902 0.200328 0.340331 Bi\n0.427098 0.799672 0.659669 Bi\n0.992994 0.366851 0.717983 S\n0.381233 0.340643 0.513948 S\n0.097401 0.346972 0.013404 S\n0.007006 0.633149 0.282017 S\n0.403867 0.654917 0.089049 S\n0.874969 0.343420 0.414810 S\n0.494058 0.369202 0.220776 S\n0.596133 0.345083 0.910951 S\n0.505942 0.630798 0.779224 S\n0.902599 0.653028 0.986596 S\n0.618767 0.659357 0.486052 S\n0.125031 0.656580 0.585190 S\n0.786758 0.894784 0.763432 Cl\n0.722161 0.093131 0.567226 Cl\n0.213242 0.105216 0.236568 Cl\n0.736597 0.101858 0.059538 Cl\n0.234692 0.095600 0.739025 Cl\n0.263403 0.898142 0.940462 Cl\n0.765308 0.904400 0.260975 Cl\n0.277839 0.906869 0.432774 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Bi-Cl-S",
"density": 5.894385992000153,
"density_atomic": 0.03989412055980856,
"volume": 902.3886100216055,
"volume_molar": 15.095308971585707,
"formula_full": "Ag8 Bi8 S12 Cl8",
"formula_reduced": "Ag2Bi2S3Cl2",
"formula_anonymous": "A2B2C2D3",
"energy": -145.23970059,
"energy_per_atom": -4.0344361275,
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"updated_at": "2021-11-28T01:34:48.707000Z",
"spacegroup": 2
},
{
"id": "mp-29708",
"created_at": "2022-09-04T14:48:24.947115Z",
"structure_string": "Hf2 Te16 Cl12\n1.0\n7.323272 0.000000 0.000000\n-0.575389 8.986025 0.000000\n-2.982615 -4.296461 16.173074\nHf Te Cl\n2 16 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.540657 0.713146 0.598396 Te\n0.235038 0.666320 0.670338 Te\n0.764962 0.333680 0.329662 Te\n0.209886 0.447931 0.221869 Te\n0.548896 0.276145 0.173911 Te\n0.451104 0.723855 0.826089 Te\n0.646724 0.427973 0.609082 Te\n0.353276 0.572027 0.390918 Te\n0.790114 0.552069 0.778131 Te\n0.714868 0.499887 0.111468 Te\n0.714975 0.296466 0.837013 Te\n0.285025 0.703534 0.162987 Te\n0.341291 0.251206 0.768387 Te\n0.658709 0.748794 0.231613 Te\n0.285132 0.500113 0.888532 Te\n0.459343 0.286854 0.401604 Te\n0.904278 0.113524 0.630765 Cl\n0.095722 0.886476 0.369235 Cl\n0.675738 0.984156 0.424543 Cl\n0.324262 0.015844 0.575457 Cl\n0.930940 0.737480 0.517799 Cl\n0.069060 0.262520 0.482201 Cl\n0.995129 0.938536 0.851585 Cl\n0.004871 0.061464 0.148415 Cl\n0.698030 0.106295 0.976089 Cl\n0.301970 0.893705 0.023911 Cl\n0.835030 0.741256 0.984665 Cl\n0.164970 0.258744 0.015335 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 4.4060648941027525,
"density_atomic": 0.02818745679820953,
"volume": 1064.3031833189577,
"volume_molar": 21.364611937542826,
"formula_full": "Hf2 Te16 Cl12",
"formula_reduced": "Hf(Te4Cl3)2",
"formula_anonymous": "AB6C8",
"energy": -121.03660692999998,
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"updated_at": "2021-11-28T01:39:28.035000Z",
"spacegroup": 2
},
{
"id": "mp-1195797",
"created_at": "2022-09-04T14:41:04.272562Z",
"structure_string": "Hg4 Sb14 H4 Xe6 F118\n1.0\n10.321575 0.000000 0.000000\n-2.982733 12.893380 0.000000\n-2.845460 -1.675153 18.943309\nHg Sb H Xe F\n4 14 4 6 118\ndirect\n0.494593 0.098756 0.364766 Hg\n0.505407 0.901244 0.635234 Hg\n0.490622 0.340288 0.106564 Hg\n0.509378 0.659712 0.893436 Hg\n0.410597 0.800316 0.454893 Sb\n0.589403 0.199684 0.545107 Sb\n0.069531 0.014525 0.366059 Sb\n0.930469 0.985475 0.633941 Sb\n0.347571 0.025489 0.147396 Sb\n0.652429 0.974511 0.852604 Sb\n0.821722 0.312944 0.282827 Sb\n0.178278 0.687056 0.717173 Sb\n0.343610 0.369636 0.306797 Sb\n0.656390 0.630364 0.693203 Sb\n0.068357 0.321417 0.054261 Sb\n0.931643 0.678583 0.945739 Sb\n0.578284 0.617087 0.121568 Sb\n0.421716 0.382913 0.878432 Sb\n0.738225 0.006282 0.353574 H\n0.261775 0.993718 0.646426 H\n0.737935 0.302974 0.045617 H\n0.262065 0.697026 0.954383 H\n0.145031 0.316212 0.498954 Xe\n0.854969 0.683788 0.501046 Xe\n0.114736 0.597858 0.209277 Xe\n0.885264 0.402142 0.790723 Xe\n0.884668 0.020630 0.142656 Xe\n0.115332 0.979370 0.857344 Xe\n0.644531 0.995592 0.332039 F\n0.355469 0.004408 0.667961 F\n0.132454 0.365502 0.594770 F\n0.867546 0.634498 0.405230 F\n0.335782 0.386452 0.530727 F\n0.664218 0.613548 0.469273 F\n0.952051 0.254659 0.497986 F\n0.047949 0.745341 0.502014 F\n0.104070 0.451629 0.479373 F\n0.895930 0.548371 0.520627 F\n0.183977 0.196710 0.548264 F\n0.816023 0.803290 0.451736 F\n0.643600 0.270481 0.045818 F\n0.356400 0.729519 0.954182 F\n0.068489 0.732797 0.213653 F\n0.931511 0.267203 0.786347 F\n0.293457 0.684254 0.251457 F\n0.706543 0.315746 0.748543 F\n0.161729 0.640543 0.117733 F\n0.838271 0.359457 0.882267 F\n0.924778 0.554720 0.163471 F\n0.075222 0.445280 0.836529 F\n0.061756 0.597591 0.303844 F\n0.938244 0.402409 0.696156 F\n0.755640 0.907230 0.082918 F\n0.244360 0.092770 0.917082 F\n0.757884 0.098852 0.099178 F\n0.242116 0.901148 0.900822 F\n0.972153 0.906466 0.165845 F\n0.027847 0.093534 0.834155 F\n0.968437 0.027975 0.057442 F\n0.031563 0.972025 0.942558 F\n0.763398 0.972392 0.210154 F\n0.236602 0.027608 0.789846 F\n0.368285 0.665379 0.486981 F\n0.631715 0.334621 0.513019 F\n0.505100 0.758768 0.385622 F\n0.494900 0.241232 0.614378 F\n0.241646 0.778416 0.395271 F\n0.758354 0.221584 0.604729 F\n0.455432 0.942690 0.429142 F\n0.544568 0.057310 0.570858 F\n0.575968 0.836760 0.524995 F\n0.424032 0.163240 0.475005 F\n0.335013 0.853856 0.533586 F\n0.664987 0.146144 0.466414 F\n0.118111 0.973529 0.457059 F\n0.881889 0.026471 0.542941 F\n0.010645 0.875599 0.325134 F\n0.989355 0.124401 0.674866 F\n0.026010 0.064877 0.274935 F\n0.973990 0.935123 0.725065 F\n0.889272 0.015773 0.383438 F\n0.110728 0.984227 0.616562 F\n0.125308 0.160263 0.404730 F\n0.874692 0.839737 0.595270 F\n0.250197 0.026699 0.345538 F\n0.749803 0.973301 0.654462 F\n0.261785 0.979124 0.053452 F\n0.738215 0.020876 0.946548 F\n0.507134 0.985721 0.132890 F\n0.492866 0.014279 0.867110 F\n0.276498 0.899203 0.185429 F\n0.723502 0.100797 0.814571 F\n0.198581 0.081235 0.165734 F\n0.801419 0.918765 0.834266 F\n0.426182 0.162852 0.116691 F\n0.573818 0.837148 0.883309 F\n0.439789 0.085457 0.242541 F\n0.560211 0.914543 0.757459 F\n0.792562 0.434280 0.328374 F\n0.207438 0.565720 0.671626 F\n0.847067 0.188379 0.236521 F\n0.152933 0.811621 0.763479 F\n0.961828 0.394433 0.239543 F\n0.038172 0.605567 0.760457 F\n0.953382 0.300526 0.361627 F\n0.046618 0.699474 0.638373 F\n0.689008 0.320012 0.202108 F\n0.310992 0.679988 0.797892 F\n0.682501 0.226800 0.325621 F\n0.317499 0.773200 0.674379 F\n0.185710 0.275165 0.260457 F\n0.814290 0.724835 0.739543 F\n0.500140 0.464301 0.354098 F\n0.499860 0.535699 0.645902 F\n0.271168 0.485274 0.273334 F\n0.728832 0.514726 0.726666 F\n0.426085 0.360592 0.223331 F\n0.573915 0.639408 0.776669 F\n0.259286 0.376194 0.391023 F\n0.740714 0.623806 0.608977 F\n0.412978 0.254735 0.342235 F\n0.587022 0.745265 0.657765 F\n0.125327 0.423309 0.992869 F\n0.874673 0.576691 0.007131 F\n0.019444 0.212989 0.980541 F\n0.980556 0.787011 0.019459 F\n0.013963 0.225310 0.122372 F\n0.986037 0.774690 0.877628 F\n0.119092 0.430971 0.132027 F\n0.880908 0.569029 0.867973 F\n0.887925 0.345796 0.040491 F\n0.112075 0.654204 0.959509 F\n0.247388 0.296205 0.075946 F\n0.752612 0.703795 0.924054 F\n0.485933 0.724472 0.128726 F\n0.514067 0.275528 0.871274 F\n0.753074 0.704920 0.129033 F\n0.246926 0.295080 0.870967 F\n0.600053 0.602009 0.219867 F\n0.399947 0.397991 0.780133 F\n0.555868 0.620777 0.019730 F\n0.444132 0.379223 0.980270 F\n0.410549 0.509401 0.108733 F\n0.589451 0.490599 0.891267 F\n0.654649 0.493744 0.108492 F\n0.345351 0.506256 0.891508 F\n",
"nsites": 146,
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"elements": [
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"H",
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],
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"density_atomic": 0.05791409271992941,
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"formula_full": "Hg4 Sb14 H4 Xe6 F118",
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},
{
"id": "mp-1018779",
"created_at": "2022-09-04T14:48:00.254560Z",
"structure_string": "Li3 Pr1 Sb2\n1.0\n2.311185 -4.003090 0.000000\n2.311185 4.003090 0.000000\n0.000000 0.000000 7.366336\nLi Pr Sb\n3 1 2\ndirect\n0.666667 0.333333 0.352589 Li\n0.333333 0.666667 0.647411 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.744033 Sb\n0.333333 0.666667 0.255967 Sb\n",
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