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{
"id": "mp-1208650",
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"structure_string": "Sr4 Mo4 O8\n1.0\n-3.318774 3.318774 5.992137\n3.318774 -3.318774 5.992137\n3.318774 3.318774 -5.992137\nSr Mo O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Sr\n0.375000 0.625000 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.375000 0.125000 0.750000 Sr\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.158247 0.376344 0.218097 O\n0.158247 0.940150 0.781903 O\n0.126344 0.408247 0.718097 O\n0.591753 0.873656 0.281903 O\n0.690150 0.408247 0.281903 O\n0.591753 0.309850 0.718097 O\n0.623656 0.841753 0.781903 O\n0.059850 0.841753 0.218097 O\n",
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{
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"structure_string": "Zn2 Ag1 Pt1\n1.0\n-4.915330 5.411231 7.648736\n4.915330 -5.411231 7.648736\n4.915330 5.411231 -7.648736\nZn Ag Pt\n2 1 1\ndirect\n0.000000 0.256417 0.256417 Zn\n0.000000 0.743583 0.743583 Zn\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Ti2 Tc1 Ir1\n1.0\n0.000000 3.101988 3.101988\n3.101988 0.000000 3.101988\n3.101988 3.101988 0.000000\nTi Tc Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ir\n",
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"volume": 59.696701605592125,
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"formula_full": "Ti2 Tc1 Ir1",
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"updated_at": "2021-11-28T01:38:28.484000Z",
"spacegroup": 225
},
{
"id": "mp-1216838",
"created_at": "2022-09-04T14:48:09.003610Z",
"structure_string": "Ti2 Nb2 Bi2 O12\n1.0\n5.373339 0.000000 0.000000\n1.007270 6.923240 0.000000\n2.657959 2.536785 6.720466\nTi Nb Bi O\n2 2 2 12\ndirect\n0.286543 0.875232 0.480364 Ti\n0.801430 0.885263 0.963247 Ti\n0.710086 0.121883 0.523744 Nb\n0.206269 0.110116 0.038601 Nb\n0.740199 0.508027 0.747948 Bi\n0.276254 0.524047 0.243004 Bi\n0.156320 0.616887 0.557238 O\n0.845240 0.387545 0.433118 O\n0.014735 0.038880 0.326418 O\n0.985763 0.945585 0.682165 O\n0.293970 0.371624 0.019450 O\n0.695097 0.630781 0.985370 O\n0.557605 0.814304 0.591749 O\n0.436356 0.184469 0.406872 O\n0.473477 0.894583 0.190070 O\n0.525059 0.099628 0.808544 O\n0.925246 0.183084 0.930546 O\n0.070351 0.808062 0.071552 O\n",
"nsites": 18,
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"elements": [
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],
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"volume": 250.00748777560142,
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"formula_full": "Ti2 Nb2 Bi2 O12",
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"spacegroup": 1
},
{
"id": "mp-530303",
"created_at": "2022-09-04T14:47:54.903763Z",
"structure_string": "Mg8 Ga16 O32\n1.0\n2.989172 5.127635 0.000000\n-2.989172 5.127635 0.000000\n0.000000 3.373906 19.360927\nMg Ga O\n8 16 32\ndirect\n0.005742 0.005742 0.998780 Mg\n0.254911 0.254911 0.252327 Mg\n0.783327 0.783327 0.156553 Mg\n0.031657 0.031657 0.407577 Mg\n0.281280 0.281280 0.656373 Mg\n0.155776 0.155776 0.531795 Mg\n0.532786 0.532786 0.905298 Mg\n0.405982 0.405982 0.781382 Mg\n0.305821 0.305821 0.061575 Ga\n0.555560 0.555560 0.311615 Ga\n0.507173 0.507173 0.499705 Ga\n0.657229 0.657229 0.027978 Ga\n0.785067 0.271995 0.156664 Ga\n0.271995 0.785067 0.156664 Ga\n0.758020 0.758020 0.746327 Ga\n0.906694 0.906694 0.278423 Ga\n0.804652 0.804652 0.565329 Ga\n0.032599 0.526325 0.408022 Ga\n0.526325 0.032599 0.408022 Ga\n0.054942 0.054942 0.814722 Ga\n0.281441 0.780916 0.656517 Ga\n0.780916 0.281441 0.656517 Ga\n0.533665 0.027002 0.905352 Ga\n0.027002 0.533665 0.905352 Ga\n0.946400 0.473889 0.094545 O\n0.591377 0.591377 0.213246 O\n0.473889 0.946400 0.094545 O\n0.475200 0.475200 0.094883 O\n0.195908 0.724372 0.344611 O\n0.084473 0.084473 0.216747 O\n0.840217 0.840217 0.464392 O\n0.724372 0.195908 0.344611 O\n0.087807 0.623465 0.217545 O\n0.972487 0.972487 0.100657 O\n0.725446 0.725446 0.344723 O\n0.623465 0.087807 0.217545 O\n0.341920 0.341920 0.466930 O\n0.450235 0.968839 0.596813 O\n0.091105 0.091105 0.715072 O\n0.968839 0.450235 0.596813 O\n0.344153 0.858427 0.466842 O\n0.221741 0.221741 0.355003 O\n0.972435 0.972435 0.596921 O\n0.858427 0.344153 0.466842 O\n0.589570 0.589570 0.715328 O\n0.701018 0.217879 0.847041 O\n0.342011 0.342011 0.963986 O\n0.593566 0.113219 0.715476 O\n0.217879 0.701018 0.847041 O\n0.471356 0.471356 0.598471 O\n0.221770 0.221770 0.847453 O\n0.113219 0.593566 0.715476 O\n0.832418 0.832418 0.965053 O\n0.836909 0.378084 0.966004 O\n0.721739 0.721739 0.844511 O\n0.378084 0.836909 0.966004 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Ga-Mg-O",
"density": 5.097657449446355,
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"volume": 593.5046854975014,
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"formula_full": "Mg8 Ga16 O32",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -361.2099744,
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"spacegroup": 8
},
{
"id": "mp-1096365",
"created_at": "2022-09-04T14:48:08.446813Z",
"structure_string": "Zn2 Co1 Cu1\n1.0\n-4.839654 5.054004 7.149338\n4.839654 -5.054004 7.149338\n4.839654 5.054004 -7.149338\nZn Co Cu\n2 1 1\ndirect\n0.000000 0.252264 0.252264 Zn\n0.000000 0.747736 0.747736 Zn\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"density": 0.6013173871479325,
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"volume": 699.4806681919913,
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"formula_full": "Zn2 Co1 Cu1",
"formula_reduced": "Zn2CoCu",
"formula_anonymous": "ABC2",
"energy": -7.31549346,
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"updated_at": "2021-11-28T01:38:28.497000Z",
"spacegroup": 71
},
{
"id": "mp-6870",
"created_at": "2022-09-04T14:48:06.539926Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n6.610089 -2.227873 0.000000\n6.610089 2.227873 0.000000\n5.859204 0.000000 3.785026\nK Be B O F\n1 2 1 3 2\ndirect\n0.000000 0.000000 0.000000 K\n0.196319 0.196319 0.196319 Be\n0.803681 0.803681 0.803681 Be\n0.500000 0.500000 0.500000 B\n0.190559 0.500000 0.809441 O\n0.500000 0.809441 0.190559 O\n0.809441 0.190559 0.500000 O\n0.275672 0.275672 0.275672 F\n0.724328 0.724328 0.724328 F\n",
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"volume": 111.47990757179446,
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"formula_full": "K1 Be2 B1 O3 F2",
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{
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"created_at": "2022-09-04T14:48:09.952333Z",
"structure_string": "Ca4 Ni14 P8\n1.0\n3.689831 0.000000 0.000000\n0.000000 9.194226 0.000000\n0.000000 0.000000 10.355834\nCa Ni P\n4 14 8\ndirect\n0.000000 0.060607 0.394597 Ca\n0.500000 0.939393 0.894597 Ca\n0.000000 0.437651 0.178611 Ca\n0.500000 0.562349 0.678611 Ca\n0.000000 0.059393 0.700376 Ni\n0.500000 0.940607 0.200376 Ni\n0.000000 0.728576 0.508417 Ni\n0.500000 0.271424 0.008417 Ni\n0.000000 0.095352 0.095681 Ni\n0.500000 0.904648 0.595681 Ni\n0.000000 0.748154 0.273290 Ni\n0.500000 0.251846 0.773290 Ni\n0.000000 0.304728 0.600417 Ni\n0.500000 0.695272 0.100417 Ni\n0.000000 0.683949 0.913580 Ni\n0.500000 0.316051 0.413580 Ni\n0.000000 0.415280 0.873216 Ni\n0.500000 0.584720 0.373216 Ni\n0.000000 0.180697 0.891631 P\n0.500000 0.819303 0.391631 P\n0.000000 0.843505 0.083268 P\n0.500000 0.156495 0.583268 P\n0.000000 0.812405 0.711919 P\n0.500000 0.187595 0.211919 P\n0.000000 0.478644 0.459095 P\n0.500000 0.521356 0.959095 P\n",
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{
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"created_at": "2022-09-04T14:48:07.210997Z",
"structure_string": "Sc4 Zn4 Cu4\n1.0\n-2.536532 -4.436659 0.000000\n-2.574193 4.458403 0.000000\n0.000000 0.000000 -8.313616\nSc Zn Cu\n4 4 4\ndirect\n0.665050 0.332497 0.563819 Sc\n0.329737 0.664885 0.450010 Sc\n0.329737 0.664885 0.049990 Sc\n0.665050 0.332497 0.936181 Sc\n0.669537 0.834784 0.750000 Zn\n0.831030 0.662126 0.250000 Zn\n0.831027 0.168919 0.250000 Zn\n0.337462 0.168723 0.250000 Zn\n0.000154 0.000067 0.500383 Cu\n0.000154 0.000067 0.999617 Cu\n0.170574 0.337038 0.750000 Cu\n0.170490 0.833511 0.750000 Cu\n",
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{
"id": "mp-8271",
"created_at": "2022-09-04T14:48:01.256400Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.402014 -3.621089 0.000000\n6.402014 3.621089 0.000000\n4.353864 0.000000 5.928063\nBa Ca B O\n2 1 6 12\ndirect\n0.794226 0.794226 0.794226 Ba\n0.205774 0.205774 0.205774 Ba\n0.000000 0.000000 0.000000 Ca\n0.630642 0.366341 0.754648 B\n0.633659 0.245352 0.369358 B\n0.369358 0.633659 0.245352 B\n0.245352 0.369358 0.633659 B\n0.366341 0.754648 0.630642 B\n0.754648 0.630642 0.366341 B\n0.459439 0.204273 0.580094 O\n0.204273 0.580094 0.459439 O\n0.580094 0.459439 0.204273 O\n0.419906 0.540561 0.795727 O\n0.836737 0.087026 0.335471 O\n0.795727 0.419906 0.540561 O\n0.540561 0.795727 0.419906 O\n0.087026 0.335471 0.836737 O\n0.335471 0.836737 0.087026 O\n0.912974 0.664529 0.163263 O\n0.664529 0.163263 0.912974 O\n0.163263 0.912974 0.664529 O\n",
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{
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"structure_string": "Cs2 Fe2 Ni2 F12\n1.0\n-3.689753 3.744191 5.243467\n3.689753 -3.744191 5.243467\n3.689753 3.744191 -5.243467\nCs Fe Ni F\n2 2 2 12\ndirect\n0.871093 0.621093 0.250000 Cs\n0.128907 0.378907 0.750000 Cs\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.816160 0.066160 0.750000 F\n0.426066 0.676066 0.750000 F\n0.825134 0.688946 0.757719 F\n0.431226 0.067414 0.742281 F\n0.825134 0.067414 0.136188 F\n0.431226 0.688946 0.363812 F\n0.183840 0.933840 0.250000 F\n0.573934 0.323934 0.250000 F\n0.174866 0.311054 0.242281 F\n0.568774 0.932586 0.257719 F\n0.174866 0.932586 0.863812 F\n0.568774 0.311054 0.636188 F\n",
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"volume": 289.7569222334609,
"volume_molar": 9.694205399301529,
"formula_full": "Cs2 Fe2 Ni2 F12",
"formula_reduced": "CsFeNiF6",
"formula_anonymous": "ABCD6",
"energy": -101.47088024,
"energy_per_atom": -5.637271124444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33288024,
"band_gap": 2.6622,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9996987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.506000Z",
"spacegroup": 74
},
{
"id": "mp-8530",
"created_at": "2022-09-04T14:48:03.378755Z",
"structure_string": "Ca1 Mo6 S8\n1.0\n4.646199 -4.624164 0.000000\n4.646199 4.624164 0.000000\n0.043966 0.000000 6.555008\nCa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.582908 0.775688 0.440897 Mo\n0.440897 0.582908 0.775688 Mo\n0.224312 0.559103 0.417092 Mo\n0.417092 0.224312 0.559103 Mo\n0.559103 0.417092 0.224312 Mo\n0.775688 0.440897 0.582908 Mo\n0.761395 0.761395 0.761395 S\n0.238605 0.238605 0.238605 S\n0.620936 0.257373 0.872014 S\n0.872014 0.620936 0.257373 S\n0.257373 0.872014 0.620936 S\n0.379064 0.742627 0.127986 S\n0.127986 0.379064 0.742627 S\n0.742627 0.127986 0.379064 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"S"
],
"chemical_system": "Ca-Mo-S",
"density": 5.142210415517187,
"density_atomic": 0.05325458467267677,
"volume": 281.66589021763644,
"volume_molar": 11.308210921208758,
"formula_full": "Ca1 Mo6 S8",
"formula_reduced": "Ca(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -117.32851989,
"energy_per_atom": -7.821901326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.30451989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.507000Z",
"spacegroup": 148
}
]
}