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{
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"results": [
{
"id": "mp-1236191",
"created_at": "2022-09-04T14:42:28.969762Z",
"structure_string": "Ba2 Li1 Mn2 P4 O14\n1.0\n5.651007 -0.263100 0.246253\n-0.980601 8.216190 -2.471091\n0.396417 -0.925587 7.795334\nBa Li Mn P O\n2 1 2 4 14\ndirect\n0.328169 0.717270 0.976231 Ba\n0.671831 0.282730 0.023769 Ba\n0.000000 0.000000 0.000000 Li\n0.213549 0.600596 0.406852 Mn\n0.786451 0.399404 0.593148 Mn\n0.768018 0.734835 0.250329 P\n0.231982 0.265165 0.749671 P\n0.720143 0.791726 0.641754 P\n0.279857 0.208274 0.358246 P\n0.538241 0.303808 0.374668 O\n0.461759 0.696192 0.625332 O\n0.744568 0.949404 0.823484 O\n0.255432 0.050596 0.176516 O\n0.092959 0.330687 0.384028 O\n0.907041 0.669313 0.615972 O\n0.768771 0.859016 0.471712 O\n0.231229 0.140984 0.528288 O\n0.024092 0.372496 0.787214 O\n0.975908 0.627504 0.212786 O\n0.478230 0.384763 0.783207 O\n0.521770 0.615237 0.216793 O\n0.208330 0.156957 0.864308 O\n0.791670 0.843043 0.135692 O\n",
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"formula_full": "Ba2 Li1 Mn2 P4 O14",
"formula_reduced": "Ba2LiMn2(P2O7)2",
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"energy": -177.57183757,
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},
{
"id": "mp-1179239",
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"structure_string": "Tb2 Fe4\n1.0\n7.816901 1.649869 7.294863\n-1.075003 1.585308 1.976047\n-5.418003 -5.058277 -1.072403\nTb Fe\n2 4\ndirect\n0.747450 0.876904 0.000000 Tb\n0.252550 0.123096 0.000000 Tb\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"updated_at": "2021-11-28T01:37:17.661000Z",
"spacegroup": 12
},
{
"id": "mp-1194875",
"created_at": "2022-09-04T14:42:25.559511Z",
"structure_string": "Fe2 P2 H24 C8 Cl8\n1.0\n8.118830 0.000000 0.000000\n-4.059415 7.031113 0.000000\n0.000000 0.000000 13.272657\nFe P H C Cl\n2 2 24 8 8\ndirect\n0.000000 0.000000 0.039139 Fe\n0.000000 0.000000 0.539139 Fe\n0.666667 0.333333 0.295768 P\n0.333333 0.666667 0.795768 P\n0.740590 0.259410 0.457560 H\n0.518821 0.259410 0.457560 H\n0.740590 0.481179 0.457560 H\n0.259410 0.740590 0.957560 H\n0.481179 0.740590 0.957560 H\n0.259410 0.518821 0.957560 H\n0.547179 0.094358 0.168027 H\n0.547179 0.452821 0.168027 H\n0.905642 0.452821 0.168027 H\n0.452821 0.905642 0.668027 H\n0.452821 0.547179 0.668027 H\n0.094358 0.547179 0.668027 H\n0.399444 0.020840 0.278764 H\n0.621396 0.600556 0.278764 H\n0.979160 0.378604 0.278764 H\n0.621396 0.020840 0.278764 H\n0.979160 0.600556 0.278764 H\n0.399444 0.378604 0.278764 H\n0.600556 0.979160 0.778764 H\n0.378604 0.399444 0.778764 H\n0.020840 0.621396 0.778764 H\n0.378604 0.979160 0.778764 H\n0.020840 0.399444 0.778764 H\n0.600556 0.621396 0.778764 H\n0.666667 0.333333 0.430862 C\n0.333333 0.666667 0.930862 C\n0.546507 0.093013 0.250820 C\n0.546507 0.453493 0.250820 C\n0.906987 0.453493 0.250820 C\n0.453493 0.906987 0.750820 C\n0.453493 0.546507 0.750820 C\n0.093013 0.546507 0.750820 C\n0.000000 0.000000 0.205657 Cl\n0.000000 0.000000 0.705657 Cl\n0.297796 0.148898 0.984983 Cl\n0.851102 0.702204 0.984983 Cl\n0.851102 0.148898 0.984983 Cl\n0.702204 0.851102 0.484983 Cl\n0.148898 0.297796 0.484983 Cl\n0.148898 0.851102 0.484983 Cl\n",
"nsites": 44,
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"elements": [
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"C",
"Cl"
],
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"density": 1.2657677540136605,
"density_atomic": 0.05807340353881317,
"volume": 757.6618093443196,
"volume_molar": 10.369877418972218,
"formula_full": "Fe2 P2 H24 C8 Cl8",
"formula_reduced": "FePH12(CCl)4",
"formula_anonymous": "ABC4D4E12",
"energy": -221.03493282,
"energy_per_atom": -5.023521200454545,
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"updated_at": "2021-11-28T01:35:42.867000Z",
"spacegroup": 186
},
{
"id": "mp-1226392",
"created_at": "2022-09-04T14:39:36.917374Z",
"structure_string": "Cr4 Cu2 Se4 S4\n1.0\n0.000000 5.071420 5.071420\n5.071420 0.000000 5.071420\n5.071420 5.071420 0.000000\nCr Cu Se S\n4 2 4 4\ndirect\n0.645986 0.118005 0.118005 Cr\n0.118005 0.645986 0.118005 Cr\n0.118005 0.118005 0.645986 Cr\n0.118005 0.118005 0.118005 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.901202 0.366266 0.366266 Se\n0.366266 0.901202 0.366266 Se\n0.366266 0.366266 0.901202 Se\n0.366266 0.366266 0.366266 Se\n0.352967 0.882344 0.882344 S\n0.882344 0.352967 0.882344 S\n0.882344 0.882344 0.352967 S\n0.882344 0.882344 0.882344 S\n",
"nsites": 14,
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"elements": [
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"Cu",
"Se",
"S"
],
"chemical_system": "Cr-Cu-S-Se",
"density": 4.959822731850372,
"density_atomic": 0.053667245189461275,
"volume": 260.86675309261454,
"volume_molar": 11.221259333770645,
"formula_full": "Cr4 Cu2 Se4 S4",
"formula_reduced": "Cr2Cu(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -88.94835084,
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"updated_at": "2021-11-28T01:34:34.421000Z",
"spacegroup": 216
},
{
"id": "mp-1214726",
"created_at": "2022-09-04T14:45:14.394005Z",
"structure_string": "Ba4 Fe2 Br2 O6\n1.0\n4.139055 0.000000 0.000000\n0.000000 4.139055 0.000000\n0.000000 0.000000 15.975578\nBa Fe Br O\n4 2 2 6\ndirect\n0.000000 0.500000 0.666848 Ba\n0.500000 0.000000 0.093953 Ba\n0.500000 0.000000 0.333152 Ba\n0.000000 0.500000 0.906047 Ba\n0.000000 0.500000 0.198595 Fe\n0.500000 0.000000 0.801405 Fe\n0.000000 0.500000 0.421416 Br\n0.500000 0.000000 0.578584 Br\n0.000000 0.500000 0.078781 O\n0.500000 0.500000 0.780137 O\n0.000000 0.000000 0.780137 O\n0.500000 0.500000 0.219863 O\n0.000000 0.000000 0.219863 O\n0.500000 0.000000 0.921219 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"Br",
"O"
],
"chemical_system": "Ba-Br-Fe-O",
"density": 5.562446721887629,
"density_atomic": 0.051152758759245846,
"volume": 273.69002844777174,
"volume_molar": 11.772856256577755,
"formula_full": "Ba4 Fe2 Br2 O6",
"formula_reduced": "Ba2FeBrO3",
"formula_anonymous": "ABC2D3",
"energy": -92.12254998,
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"updated_at": "2021-11-28T01:36:59.710000Z",
"spacegroup": 129
},
{
"id": "mp-1096005",
"created_at": "2022-09-04T14:43:24.174576Z",
"structure_string": "Ti2 Mn1 Zn1\n1.0\n-4.992235 5.546555 7.198801\n4.992235 -5.546555 7.198801\n4.992235 5.546555 -7.198801\nTi Mn Zn\n2 1 1\ndirect\n0.744405 0.000000 0.744405 Ti\n0.255595 0.000000 0.255595 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
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"density": 0.45001528466385476,
"density_atomic": 0.00501673876916643,
"volume": 797.3307329822619,
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"formula_full": "Ti2 Mn1 Zn1",
"formula_reduced": "Ti2MnZn",
"formula_anonymous": "ABC2",
"energy": -13.83033247,
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"updated_at": "2021-11-28T01:36:13.833000Z",
"spacegroup": 71
},
{
"id": "mp-1173470",
"created_at": "2022-09-04T14:46:16.276904Z",
"structure_string": "Ni1 Ge1 H12 O6 F6\n1.0\n7.973012 -6.651291 0.000000\n7.973012 6.651291 0.000000\n2.424334 0.000000 10.096098\nNi Ge H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ge\n0.315905 0.448866 0.034530 H\n0.494295 0.376065 0.271403 H\n0.623935 0.728597 0.505705 H\n0.448866 0.034530 0.315905 H\n0.728597 0.505705 0.623935 H\n0.034530 0.315905 0.448866 H\n0.965470 0.684095 0.551134 H\n0.271403 0.494295 0.376065 H\n0.551134 0.965470 0.684095 H\n0.376065 0.271403 0.494295 H\n0.505705 0.623935 0.728597 H\n0.684095 0.551134 0.965470 H\n0.720871 0.499748 0.720992 O\n0.500252 0.279008 0.279129 O\n0.279008 0.279129 0.500252 O\n0.720992 0.720871 0.499748 O\n0.499748 0.720992 0.720871 O\n0.279129 0.500252 0.279008 O\n0.759965 0.665168 0.376240 F\n0.665168 0.376240 0.759965 F\n0.623760 0.240035 0.334832 F\n0.376240 0.759965 0.665168 F\n0.334832 0.623760 0.240035 F\n0.240035 0.334832 0.623760 F\n",
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"volume": 1070.8087712191702,
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"formula_full": "Ni1 Ge1 H12 O6 F6",
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{
"id": "mp-1222630",
"created_at": "2022-09-04T14:45:59.887622Z",
"structure_string": "Li6 Fe2 Ir2 O10\n1.0\n5.181682 0.000000 0.000000\n-1.744677 5.727095 0.000000\n-0.865678 -1.936592 6.337354\nLi Fe Ir O\n6 2 2 10\ndirect\n0.385495 0.298676 0.308896 Li\n0.192017 0.900303 0.899061 Li\n0.000000 0.500000 0.500000 Li\n0.807983 0.099697 0.100939 Li\n0.614505 0.701324 0.691104 Li\n0.000000 0.000000 0.500000 Li\n0.195011 0.387933 0.886808 Fe\n0.804989 0.612067 0.113192 Fe\n0.595711 0.190905 0.690704 Ir\n0.404289 0.809095 0.309296 Ir\n0.101265 0.938198 0.198992 O\n0.890588 0.531571 0.805052 O\n0.695232 0.148142 0.401271 O\n0.493399 0.740094 0.015735 O\n0.305451 0.347497 0.610690 O\n0.506601 0.259906 0.984265 O\n0.304768 0.851858 0.598729 O\n0.109412 0.468429 0.194948 O\n0.898735 0.061802 0.801008 O\n0.694549 0.652503 0.389310 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 188.06722271132338,
"volume_molar": 5.6628364375492914,
"formula_full": "Li6 Fe2 Ir2 O10",
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"formula_anonymous": "ABC3D5",
"energy": -131.62734125,
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"updated_at": "2021-11-28T01:37:14.604000Z",
"spacegroup": 2
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{
"id": "mp-1220756",
"created_at": "2022-09-04T14:39:32.185703Z",
"structure_string": "Nb3 Fe8 Si1\n1.0\n-2.391939 -4.142597 0.000016\n-2.391938 4.142596 -0.000015\n0.000002 0.000023 -7.773862\nNb Fe Si\n3 8 1\ndirect\n0.333311 0.666688 0.445033 Nb\n0.333339 0.666660 0.068139 Nb\n0.666617 0.333384 0.915758 Nb\n0.000087 0.999912 0.501969 Fe\n0.999969 0.000032 0.009044 Fe\n0.168410 0.336749 0.749989 Fe\n0.168394 0.831606 0.749970 Fe\n0.663251 0.831590 0.749989 Fe\n0.830239 0.660516 0.252803 Fe\n0.830242 0.169758 0.252898 Fe\n0.339483 0.169761 0.252803 Fe\n0.666658 0.333343 0.551606 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
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"density": 8.122320894090988,
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"volume": 154.0598481942158,
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"formula_full": "Nb3 Fe8 Si1",
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"formula_anonymous": "AB3C8",
"energy": -104.99980165,
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{
"id": "mp-939353",
"created_at": "2022-09-04T14:42:51.810676Z",
"structure_string": "Fe2 P2 O8 F2\n1.0\n5.360202 0.000000 0.000000\n-0.565641 5.325898 0.000000\n-2.234876 -2.774376 6.523405\nFe P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.907205 0.587494 0.761327 P\n0.092795 0.412506 0.238673 P\n0.046799 0.590763 0.109995 O\n0.538807 0.649485 0.099098 O\n0.865266 0.395523 0.396151 O\n0.937988 0.997288 0.347605 O\n0.461193 0.350515 0.900902 O\n0.134734 0.604477 0.603849 O\n0.062012 0.002712 0.652395 O\n0.953201 0.409237 0.890005 O\n0.631722 0.792262 0.263623 F\n0.368278 0.207738 0.736377 F\n",
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{
"id": "mp-542064",
"created_at": "2022-09-04T14:40:14.896135Z",
"structure_string": "Mn2 As4 S4 O8 F24\n1.0\n0.000000 7.759106 9.147663\n4.741615 0.000000 9.147663\n4.741615 7.759106 0.000000\nMn As S O F\n2 4 4 8 24\ndirect\n0.711398 0.788602 0.788602 Mn\n0.461398 0.538602 0.538602 Mn\n0.663473 0.449143 0.021514 As\n0.865870 0.021514 0.449143 As\n0.228486 0.384130 0.586527 As\n0.800857 0.586527 0.384130 As\n0.746883 0.943788 0.054431 S\n0.254899 0.054431 0.943788 S\n0.195569 0.995101 0.503117 S\n0.306212 0.503117 0.995101 S\n0.673239 0.914594 0.993415 O\n0.418752 0.993415 0.914594 O\n0.256585 0.831248 0.576761 O\n0.335406 0.576761 0.831248 O\n0.934788 0.853118 0.933128 O\n0.278966 0.933128 0.853118 O\n0.316872 0.971034 0.315212 O\n0.396882 0.315212 0.971034 O\n0.711967 0.596447 0.953428 F\n0.738157 0.953428 0.596447 F\n0.296572 0.511843 0.538033 F\n0.653553 0.538033 0.511843 F\n0.578852 0.522325 0.252179 F\n0.646644 0.252179 0.522325 F\n0.997821 0.603356 0.671148 F\n0.727675 0.671148 0.603356 F\n0.744252 0.386920 0.799566 F\n0.069263 0.799566 0.386920 F\n0.450434 0.180737 0.505748 F\n0.863080 0.505748 0.180737 F\n0.876827 0.274266 0.987290 F\n0.861617 0.987290 0.274266 F\n0.262710 0.388383 0.373173 F\n0.975734 0.373173 0.388383 F\n0.445193 0.638420 0.067844 F\n0.848544 0.067844 0.638420 F\n0.182156 0.401456 0.804807 F\n0.611580 0.804807 0.401456 F\n0.606190 0.317123 0.101010 F\n0.975678 0.101010 0.317123 F\n0.148990 0.274322 0.643810 F\n0.932877 0.643810 0.274322 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"S",
"O",
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],
"chemical_system": "As-F-Mn-O-S",
"density": 2.767441310790219,
"density_atomic": 0.06239807113056216,
"volume": 673.0977294493432,
"volume_molar": 9.65116493328653,
"formula_full": "Mn2 As4 S4 O8 F24",
"formula_reduced": "MnAs2S2(OF3)4",
"formula_anonymous": "AB2C2D4E12",
"energy": -234.30746676,
"energy_per_atom": -5.578749208571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.38746676,
"band_gap": 1.8017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0430717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.602000Z",
"spacegroup": 43
},
{
"id": "mp-1215160",
"created_at": "2022-09-04T14:46:25.814831Z",
"structure_string": "Al8 Re24 B2\n1.0\n0.000000 13.610824 13.610824\n13.610824 0.000000 13.610824\n13.610824 13.610824 0.000000\nAl Re B\n8 24 2\ndirect\n0.205673 0.205673 0.205673 Al\n0.205673 0.205673 0.382982 Al\n0.205673 0.382982 0.205673 Al\n0.044327 0.044327 0.867018 Al\n0.044327 0.044327 0.044327 Al\n0.382982 0.205673 0.205673 Al\n0.044327 0.867018 0.044327 Al\n0.867018 0.044327 0.044327 Al\n0.805188 0.437735 0.437735 Re\n0.437735 0.805188 0.319342 Re\n0.437735 0.319342 0.805188 Re\n0.437735 0.805188 0.437735 Re\n0.444812 0.812265 0.930658 Re\n0.444812 0.812265 0.812265 Re\n0.319342 0.437735 0.437735 Re\n0.319342 0.437735 0.805188 Re\n0.812265 0.444812 0.812265 Re\n0.812265 0.444812 0.930658 Re\n0.805188 0.437735 0.319342 Re\n0.812265 0.930658 0.812265 Re\n0.812265 0.930658 0.444812 Re\n0.437735 0.319342 0.437735 Re\n0.930658 0.812265 0.444812 Re\n0.930658 0.812265 0.812265 Re\n0.437735 0.437735 0.805188 Re\n0.319342 0.805188 0.437735 Re\n0.437735 0.437735 0.319342 Re\n0.805188 0.319342 0.437735 Re\n0.930658 0.444812 0.812265 Re\n0.812265 0.812265 0.444812 Re\n0.444812 0.930658 0.812265 Re\n0.812265 0.812265 0.930658 Re\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"Re",
"B"
],
"chemical_system": "Al-B-Re",
"density": 1.5497390865492082,
"density_atomic": 0.006742107404831851,
"volume": 5042.933604948698,
"volume_molar": 89.32134121275085,
"formula_full": "Al8 Re24 B2",
"formula_reduced": "Al4Re12B",
"formula_anonymous": "AB4C12",
"energy": -199.0347101,
"energy_per_atom": -5.853962061764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.0347101,
"band_gap": 0.0104000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 10.0440883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.189000Z",
"spacegroup": 227
}
]
}