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{
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{
"id": "mp-1112418",
"created_at": "2022-09-04T14:39:17.641831Z",
"structure_string": "K2 Sb1 Au1 Br6\n1.0\n0.000000 5.618338 5.618338\n5.618338 0.000000 5.618338\n5.618338 5.618338 0.000000\nK Sb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749211 0.250789 0.250789 Br\n0.250789 0.250789 0.749211 Br\n0.250789 0.749211 0.749211 Br\n0.250789 0.749211 0.250789 Br\n0.749211 0.250789 0.749211 Br\n0.749211 0.749211 0.250789 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
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"density": 4.10271832527135,
"density_atomic": 0.028193332660784567,
"volume": 354.6937894968859,
"volume_molar": 21.360159270480565,
"formula_full": "K2 Sb1 Au1 Br6",
"formula_reduced": "K2SbAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.80702115,
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"updated_at": "2021-11-28T01:34:23.990000Z",
"spacegroup": 225
},
{
"id": "mp-753724",
"created_at": "2022-09-04T14:39:37.349151Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.103266 -0.025348 0.044230\n-2.520434 1.511710 4.639976\n2.626669 -7.418278 4.655127\nLi Ni O F\n3 5 1 11\ndirect\n0.019500 0.533038 0.500516 Li\n0.503676 0.265197 0.258584 Li\n0.528006 0.793253 0.767420 Li\n0.308844 0.747767 0.149085 Ni\n0.982785 0.991827 0.996697 Ni\n0.313333 0.276364 0.647710 Ni\n0.810013 0.014388 0.407154 Ni\n0.778270 0.510487 0.903497 Ni\n0.602673 0.755691 0.957168 O\n0.087547 0.842356 0.348834 F\n0.203970 0.399388 0.299165 F\n0.215757 0.916753 0.789437 F\n0.387151 0.147925 0.043448 F\n0.409583 0.657831 0.539012 F\n0.081453 0.350090 0.851830 F\n0.903855 0.589250 0.104704 F\n0.585475 0.241704 0.452232 F\n0.710410 0.003984 0.206795 F\n0.704372 0.492243 0.698947 F\n0.913090 0.094866 0.602642 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
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"density_atomic": 0.09451109418171111,
"volume": 211.61536826086405,
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"formula_full": "Li3 Ni5 O1 F11",
"formula_reduced": "Li3Ni5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -108.79510754,
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"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 1
},
{
"id": "mp-1211517",
"created_at": "2022-09-04T14:39:34.646104Z",
"structure_string": "K2 Lu2 C4 O12\n1.0\n4.699962 4.230850 0.000000\n-4.699962 4.230850 0.000000\n0.000000 2.433793 6.416380\nK Lu C O\n2 2 4 12\ndirect\n0.620318 0.379682 0.750000 K\n0.379682 0.620318 0.250000 K\n0.095479 0.904521 0.750000 Lu\n0.904521 0.095479 0.250000 Lu\n0.645672 0.890522 0.755951 C\n0.354328 0.109478 0.244049 C\n0.109478 0.354328 0.744049 C\n0.890522 0.645672 0.255951 C\n0.439747 0.895280 0.778787 O\n0.560253 0.104720 0.221213 O\n0.104720 0.560253 0.721213 O\n0.895280 0.439747 0.278787 O\n0.718657 0.750113 0.883507 O\n0.281343 0.249887 0.116493 O\n0.249887 0.281343 0.616493 O\n0.750113 0.718657 0.383507 O\n0.798983 0.034681 0.604348 O\n0.201017 0.965319 0.395652 O\n0.965319 0.201017 0.895652 O\n0.034681 0.798983 0.104348 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Lu",
"C",
"O"
],
"chemical_system": "C-K-Lu-O",
"density": 4.348020200493308,
"density_atomic": 0.07837687594416745,
"volume": 255.17730528385948,
"volume_molar": 7.683568255884468,
"formula_full": "K2 Lu2 C4 O12",
"formula_reduced": "KLu(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.07990632,
"energy_per_atom": -7.953995315999999,
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"band_gap": 4.5532,
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"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 15
},
{
"id": "mp-1221172",
"created_at": "2022-09-04T14:39:25.903290Z",
"structure_string": "Na4 Ta1 Al3 P6 O24\n1.0\n8.579214 0.000000 0.000000\n4.282344 7.435810 0.000000\n4.273829 2.472994 7.200439\nNa Ta Al P O\n4 1 3 6 24\ndirect\n0.387563 0.745973 0.754215 Na\n0.751165 0.110663 0.752486 Na\n0.490030 0.501034 0.491657 Na\n0.005632 0.017895 0.989757 Na\n0.861296 0.857686 0.422409 Ta\n0.643823 0.641649 0.071018 Al\n0.148484 0.153180 0.555929 Al\n0.348868 0.352649 0.939875 Al\n0.038855 0.742879 0.760656 P\n0.753482 0.452879 0.759464 P\n0.452747 0.040094 0.758310 P\n0.264703 0.527632 0.242254 P\n0.525898 0.963644 0.246721 P\n0.962214 0.263442 0.250360 P\n0.717410 0.491918 0.927207 O\n0.489269 0.862426 0.924366 O\n0.859563 0.721637 0.924818 O\n0.987286 0.211518 0.434689 O\n0.217133 0.364961 0.416876 O\n0.364988 0.992959 0.427258 O\n0.295278 0.510719 0.062135 O\n0.504858 0.133066 0.069888 O\n0.133988 0.289898 0.079887 O\n0.006337 0.782884 0.580641 O\n0.782669 0.631260 0.582160 O\n0.631701 0.006833 0.581456 O\n0.777376 0.430530 0.237852 O\n0.430463 0.557133 0.233409 O\n0.554538 0.778798 0.235300 O\n0.926586 0.271920 0.735953 O\n0.276293 0.062436 0.732864 O\n0.064947 0.920068 0.740330 O\n0.225600 0.574198 0.767098 O\n0.580574 0.432674 0.763375 O\n0.436787 0.222476 0.766812 O\n0.084538 0.717341 0.257894 O\n0.716015 0.939269 0.260711 O\n0.938541 0.084279 0.261910 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Ta",
"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P-Ta",
"density": 3.339148679978721,
"density_atomic": 0.08272729725901401,
"volume": 459.34052312895426,
"volume_molar": 7.27950865014368,
"formula_full": "Na4 Ta1 Al3 P6 O24",
"formula_reduced": "Na4TaAl3(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -291.10476912,
"energy_per_atom": -7.660651818947369,
"energy_above_hull": null,
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"band_gap": 3.5619,
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"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 1
},
{
"id": "mp-1234239",
"created_at": "2022-09-04T14:39:46.194004Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.803197 0.052335 0.049903\n4.324145 -7.561822 -0.004436\n4.313744 -2.542812 -7.139757\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.230526 0.257225 0.255603 Mg\n0.059231 0.647235 0.647054 Fe\n0.449261 0.848848 0.850340 Fe\n0.877433 0.374040 0.374871 Fe\n0.043437 0.990862 0.983505 Co\n0.478992 0.507613 0.509420 Co\n0.620040 0.126284 0.126253 Sb\n0.245743 0.252960 0.553550 P\n0.244494 0.947692 0.252991 P\n0.244243 0.555655 0.947978 P\n0.751758 0.465138 0.037013 P\n0.749396 0.037730 0.746496 P\n0.747781 0.746185 0.467439 P\n0.076985 0.115472 0.300320 O\n0.076617 0.508032 0.115370 O\n0.076887 0.301679 0.505429 O\n0.243877 0.086111 0.741218 O\n0.412304 0.205654 0.379598 O\n0.262863 0.413162 0.568666 O\n0.242406 0.927833 0.086679 O\n0.261231 0.756372 0.413890 O\n0.583624 0.592650 0.971749 O\n0.259568 0.570429 0.756899 O\n0.805245 0.255292 0.042465 O\n0.581835 0.972267 0.851781 O\n0.412881 0.001969 0.205339 O\n0.244519 0.742677 0.927747 O\n0.701951 0.452959 0.237800 O\n0.411936 0.379359 0.002188 O\n0.698085 0.239863 0.608019 O\n0.804313 0.042526 0.897037 O\n0.695712 0.607019 0.456192 O\n0.581348 0.851238 0.594522 O\n0.801503 0.895929 0.258413 O\n0.922855 0.659334 0.516931 O\n0.925914 0.514328 0.898906 O\n0.923204 0.900382 0.660323 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.4793352311138106,
"density_atomic": 0.07742603931656133,
"volume": 477.8754063438932,
"volume_molar": 7.777926926338167,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.05120357,
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"updated_at": "2021-11-28T01:34:23.993000Z",
"spacegroup": 146
},
{
"id": "mp-1212129",
"created_at": "2022-09-04T14:39:47.158589Z",
"structure_string": "Ho2 Hf2 F14\n1.0\n0.000000 -5.730847 0.000000\n-5.879561 0.000000 1.363848\n-0.040568 0.000000 -8.255075\nHo Hf F\n2 2 14\ndirect\n0.698067 0.655481 0.685256 Ho\n0.198067 0.344519 0.314744 Ho\n0.708305 0.810951 0.224018 Hf\n0.208305 0.189049 0.775982 Hf\n0.894921 0.456558 0.478306 F\n0.394921 0.543442 0.521694 F\n0.430213 0.928550 0.770455 F\n0.930213 0.071450 0.229545 F\n0.950429 0.955813 0.758738 F\n0.450429 0.044187 0.241262 F\n0.992579 0.454258 0.788686 F\n0.492579 0.545742 0.211314 F\n0.698473 0.754293 0.976061 F\n0.198473 0.245707 0.023939 F\n0.705837 0.862997 0.472657 F\n0.205837 0.137003 0.527343 F\n0.497536 0.382469 0.782760 F\n0.997536 0.617531 0.217240 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.681717715035237,
"density_atomic": 0.06463875422327939,
"volume": 278.4707133714742,
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"formula_full": "Ho2 Hf2 F14",
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"updated_at": "2021-11-28T01:34:23.993000Z",
"spacegroup": 4
},
{
"id": "mp-1216648",
"created_at": "2022-09-04T14:39:35.933989Z",
"structure_string": "Ti1 Te1 Se1\n1.0\n-1.832766 -3.174500 0.000032\n-3.665581 0.000028 0.000032\n0.000033 0.000019 -6.562024\nTi Te Se\n1 1 1\ndirect\n0.999981 0.999981 0.022291 Ti\n0.333314 0.333314 0.742276 Te\n0.666705 0.666705 0.235433 Se\n",
"nsites": 3,
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"elements": [
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"Te",
"Se"
],
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"volume": 76.35858675123296,
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"formula_full": "Ti1 Te1 Se1",
"formula_reduced": "TiTeSe",
"formula_anonymous": "ABC",
"energy": -18.17211468,
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"energy_above_hull": null,
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"energy_uncorrected": -17.27811468,
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"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 156
},
{
"id": "mp-753542",
"created_at": "2022-09-04T14:39:37.001249Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n5.102287 0.000000 0.000000\n0.829659 5.096503 0.000000\n2.428793 2.089083 7.246260\nLi Mn Fe O\n3 3 2 10\ndirect\n0.209812 0.484016 0.585141 Li\n0.500000 0.000000 0.500000 Li\n0.790188 0.515984 0.414859 Li\n0.000000 0.500000 0.000000 Mn\n0.694657 0.008797 0.101384 Mn\n0.305343 0.991203 0.898616 Mn\n0.116210 0.001588 0.314506 Fe\n0.883790 0.998412 0.685494 Fe\n0.033223 0.772538 0.128143 O\n0.353844 0.203586 0.051679 O\n0.115097 0.231211 0.469087 O\n0.204548 0.758513 0.780455 O\n0.478455 0.801934 0.325451 O\n0.521545 0.198066 0.674549 O\n0.795452 0.241487 0.219545 O\n0.884903 0.768789 0.530913 O\n0.646156 0.796414 0.948321 O\n0.966777 0.227462 0.871857 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.030132172395964,
"density_atomic": 0.09552596299212918,
"volume": 188.43044797656844,
"volume_molar": 6.304192673248624,
"formula_full": "Li3 Mn3 Fe2 O10",
"formula_reduced": "Li3Mn3(FeO5)2",
"formula_anonymous": "A2B3C3D10",
"energy": -134.1280584,
"energy_per_atom": -7.451558799999999,
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"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 2
},
{
"id": "mp-763831",
"created_at": "2022-09-04T14:39:10.090730Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n2.864964 -4.910513 0.000000\n2.864964 4.910513 0.000000\n0.000000 0.000000 10.882140\nLi Mn O F\n16 2 8 4\ndirect\n0.686774 0.686774 0.273934 Li\n0.592131 0.592131 0.627568 Li\n0.407869 0.407869 0.127568 Li\n0.313226 0.313226 0.773934 Li\n0.331577 0.654848 0.902761 Li\n0.345152 0.668423 0.402761 Li\n0.002186 0.306347 0.263479 Li\n0.007557 0.384971 0.638807 Li\n0.992443 0.615029 0.138807 Li\n0.693653 0.997814 0.763479 Li\n0.997814 0.693653 0.763479 Li\n0.615029 0.992443 0.138807 Li\n0.668423 0.345152 0.402761 Li\n0.654848 0.331577 0.902761 Li\n0.384971 0.007557 0.638807 Li\n0.306347 0.002186 0.263479 Li\n0.974154 0.974154 0.500254 Mn\n0.025846 0.025846 0.000254 Mn\n0.650282 0.650282 0.450977 O\n0.349718 0.349718 0.950977 O\n0.334287 0.673597 0.718504 O\n0.015678 0.015678 0.684895 O\n0.326403 0.665713 0.218504 O\n0.984322 0.984322 0.184895 O\n0.665713 0.326403 0.218504 O\n0.673597 0.334287 0.718504 O\n0.003980 0.351883 0.450496 F\n0.648117 0.996020 0.950496 F\n0.996020 0.648117 0.950496 F\n0.351883 0.003980 0.450496 F\n",
"nsites": 30,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 2.304447689522204,
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"volume": 306.18953188763305,
"volume_molar": 6.146388200886116,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -163.9484006,
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"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 36
},
{
"id": "mp-29771",
"created_at": "2022-09-04T14:39:29.561841Z",
"structure_string": "Mg2 C4\n1.0\n3.950777 0.000000 0.000000\n0.000000 3.950777 0.000000\n0.000000 0.000000 4.987089\nMg C\n2 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.887655 0.887655 0.000000 C\n0.612345 0.387655 0.500000 C\n0.112345 0.112345 0.000000 C\n0.387655 0.612345 0.500000 C\n",
"nsites": 6,
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"elements": [
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"density": 2.0618230241891524,
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"volume": 77.84167138175896,
"volume_molar": 7.812891700910268,
"formula_full": "Mg2 C4",
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"energy": -37.53369415,
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},
{
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"structure_string": "Cr3 Ga1 Fe3 As2\n1.0\n3.001026 -5.197929 0.000000\n3.001026 5.197929 0.000000\n0.000000 0.000000 3.819822\nCr Ga Fe As\n3 1 3 2\ndirect\n0.000000 0.425119 0.500000 Cr\n0.574881 0.574881 0.500000 Cr\n0.425119 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Ga\n0.000000 0.757849 0.000000 Fe\n0.242151 0.242151 0.000000 Fe\n0.757849 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n",
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"elements": [
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],
"chemical_system": "As-Cr-Fe-Ga",
"density": 7.567410292299233,
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"volume_molar": 7.974098856293164,
"formula_full": "Cr3 Ga1 Fe3 As2",
"formula_reduced": "Cr3GaFe3As2",
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},
{
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"structure_string": "Eu4 P28\n1.0\n5.755981 0.000000 0.000000\n0.000000 10.710176 0.000000\n0.000000 7.499058 11.081249\nEu P\n4 28\ndirect\n0.107021 0.752113 0.785519 Eu\n0.392979 0.752113 0.285519 Eu\n0.892979 0.247887 0.214481 Eu\n0.607021 0.247887 0.714481 Eu\n0.459029 0.994828 0.585068 P\n0.040971 0.994828 0.085068 P\n0.540971 0.005172 0.414932 P\n0.959029 0.005172 0.914932 P\n0.281391 0.582239 0.065093 P\n0.218609 0.582239 0.565093 P\n0.718609 0.417761 0.934907 P\n0.781391 0.417761 0.434907 P\n0.292874 0.216014 0.530206 P\n0.207126 0.216014 0.030206 P\n0.707126 0.783986 0.469794 P\n0.792874 0.783986 0.969794 P\n0.296456 0.961879 0.862648 P\n0.203544 0.961879 0.362648 P\n0.703544 0.038121 0.137352 P\n0.796456 0.038121 0.637352 P\n0.433095 0.415734 0.361502 P\n0.066905 0.415734 0.861502 P\n0.566905 0.584266 0.638498 P\n0.933095 0.584266 0.138498 P\n0.404936 0.364255 0.222161 P\n0.095064 0.364255 0.722161 P\n0.595064 0.635745 0.777839 P\n0.904936 0.635745 0.277839 P\n0.445889 0.789065 0.041460 P\n0.054111 0.789065 0.541460 P\n0.554111 0.210935 0.958540 P\n0.945889 0.210935 0.458540 P\n",
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"volume": 683.1320685686122,
"volume_molar": 12.855992108094233,
"formula_full": "Eu4 P28",
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}
]
}