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{
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"results": [
{
"id": "mp-1239212",
"created_at": "2022-09-04T14:48:04.360412Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.276249 -0.031370 0.535181\n-0.087125 7.211300 1.070442\n-0.086769 -0.178686 12.414200\nNb Cr Cu S\n2 6 4 16\ndirect\n0.142968 0.701783 0.703650 Nb\n0.795121 0.112642 0.002671 Nb\n0.847052 0.299007 0.295764 Cr\n0.240133 0.883052 0.004238 Cr\n0.371053 0.550436 0.286721 Cr\n0.637100 0.439629 0.711942 Cr\n0.376930 0.054615 0.292641 Cr\n0.635446 0.955720 0.709767 Cr\n0.114035 0.199463 0.702900 Cu\n0.875430 0.795721 0.299638 Cu\n0.251245 0.372108 0.001513 Cu\n0.734735 0.624812 0.005743 Cu\n0.101251 0.657147 0.893973 S\n0.884449 0.352906 0.113258 S\n0.116396 0.150278 0.890076 S\n0.901801 0.839634 0.111016 S\n0.207907 0.785563 0.357369 S\n0.798489 0.219212 0.626957 S\n0.180837 0.286570 0.358237 S\n0.806124 0.714824 0.631177 S\n0.314126 0.976239 0.629956 S\n0.688752 0.030318 0.368049 S\n0.316826 0.455790 0.633501 S\n0.682240 0.535377 0.363114 S\n0.404197 0.098662 0.107517 S\n0.582931 0.906509 0.898253 S\n0.384609 0.608837 0.104542 S\n0.607816 0.393148 0.895817 S\n",
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"formula_full": "Nb2 Cr6 Cu4 S16",
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"spacegroup": 1
},
{
"id": "mp-972461",
"created_at": "2022-09-04T14:48:05.911414Z",
"structure_string": "Sm3 Zr1\n1.0\n-2.484476 2.484476 4.933787\n2.484476 -2.484476 4.933787\n2.484476 2.484476 -4.933787\nSm Zr\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
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"elements": [
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"density": 7.392339532274752,
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"formula_full": "Sm3 Zr1",
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"energy": -22.18270498,
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"updated_at": "2021-11-28T01:38:23.741000Z",
"spacegroup": 139
},
{
"id": "mp-567510",
"created_at": "2022-09-04T14:48:05.861807Z",
"structure_string": "Ba1 Sn2\n1.0\n2.382492 -4.126597 0.000000\n2.382492 4.126597 0.000000\n0.000000 0.000000 5.608363\nBa Sn\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.896368 Sn\n0.333333 0.666667 0.103632 Sn\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Sn",
"density": 5.642838775797099,
"density_atomic": 0.027203929108635685,
"volume": 110.27818768457503,
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"formula_full": "Ba1 Sn2",
"formula_reduced": "BaSn2",
"formula_anonymous": "AB2",
"energy": -11.69102235,
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"updated_at": "2021-11-28T01:38:30.213000Z",
"spacegroup": 164
},
{
"id": "mp-773172",
"created_at": "2022-09-04T14:48:06.095168Z",
"structure_string": "Li7 Mn12 Cu5 O32\n1.0\n8.321254 -0.003502 0.003397\n-0.003363 8.284993 -0.001536\n0.003430 -0.001635 8.306162\nLi Mn Cu O\n7 12 5 32\ndirect\n0.002537 0.002746 0.003160 Li\n0.127120 0.875457 0.372891 Li\n0.374120 0.127194 0.873517 Li\n0.497433 0.996565 0.503026 Li\n0.502757 0.497374 0.996935 Li\n0.624751 0.627186 0.627457 Li\n0.873299 0.372728 0.124763 Li\n0.124974 0.127804 0.626484 Mn\n0.126899 0.374458 0.872452 Mn\n0.128927 0.626487 0.123384 Mn\n0.372361 0.373975 0.625444 Mn\n0.375626 0.625325 0.372411 Mn\n0.375825 0.870405 0.126538 Mn\n0.622619 0.371545 0.373793 Mn\n0.627081 0.125044 0.128624 Mn\n0.629504 0.873034 0.875593 Mn\n0.871092 0.124873 0.375518 Mn\n0.873072 0.877215 0.628373 Mn\n0.875613 0.627690 0.875688 Mn\n0.242646 0.239267 0.241325 Cu\n0.256765 0.760152 0.741968 Cu\n0.741791 0.258074 0.759813 Cu\n0.757763 0.742706 0.256447 Cu\n0.993293 0.506977 0.493563 Cu\n0.100970 0.130002 0.390695 O\n0.108600 0.896160 0.625038 O\n0.114734 0.615035 0.885966 O\n0.127204 0.388964 0.103106 O\n0.122167 0.148468 0.855361 O\n0.133732 0.367019 0.633616 O\n0.141279 0.621111 0.354463 O\n0.149301 0.855784 0.122206 O\n0.350210 0.144313 0.621546 O\n0.355279 0.378394 0.851070 O\n0.363800 0.634644 0.136848 O\n0.377395 0.851487 0.356170 O\n0.374062 0.611239 0.602784 O\n0.385755 0.384893 0.385725 O\n0.391597 0.102203 0.126088 O\n0.399903 0.867936 0.890961 O\n0.602160 0.371647 0.610471 O\n0.609686 0.602798 0.372649 O\n0.615043 0.885273 0.114718 O\n0.626575 0.109493 0.897824 O\n0.622704 0.351902 0.144451 O\n0.635933 0.135875 0.364608 O\n0.644698 0.877754 0.649013 O\n0.650349 0.642896 0.878015 O\n0.853147 0.359642 0.379304 O\n0.855983 0.122197 0.149517 O\n0.865298 0.863779 0.863969 O\n0.878580 0.645844 0.641044 O\n0.871157 0.890838 0.397634 O\n0.885437 0.114724 0.615493 O\n0.891604 0.397342 0.870929 O\n0.897795 0.626183 0.109677 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.458598981393206,
"density_atomic": 0.0977927971889955,
"volume": 572.6393109686161,
"volume_molar": 6.158061670290033,
"formula_full": "Li7 Mn12 Cu5 O32",
"formula_reduced": "Li7Mn12Cu5O32",
"formula_anonymous": "A5B7C12D32",
"energy": -402.76154589,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:24.311000Z",
"spacegroup": 146
},
{
"id": "mp-1247134",
"created_at": "2022-09-04T14:48:04.693059Z",
"structure_string": "Mg2 Ti2 W2 S8\n1.0\n6.186041 0.000872 3.571228\n2.045070 6.017521 3.602473\n-0.095875 -0.029772 7.308952\nMg Ti W S\n2 2 2 8\ndirect\n0.873573 0.876099 0.876675 Mg\n0.126343 0.124027 0.123389 Mg\n0.499893 0.499962 0.000320 Ti\n0.499891 0.000239 0.499975 Ti\n0.499085 0.499918 0.499850 W\n0.001134 0.499889 0.499892 W\n0.743761 0.739150 0.739061 S\n0.258732 0.258311 0.724322 S\n0.258681 0.724327 0.258418 S\n0.721059 0.261548 0.261652 S\n0.741249 0.276335 0.740987 S\n0.278971 0.738333 0.738310 S\n0.256359 0.260755 0.260881 S\n0.741273 0.741103 0.276271 S\n",
"nsites": 14,
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"elements": [
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"W",
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],
"chemical_system": "Mg-S-Ti-W",
"density": 4.648051507556694,
"density_atomic": 0.05098954468068672,
"volume": 274.56609168943555,
"volume_molar": 11.810540371977478,
"formula_full": "Mg2 Ti2 W2 S8",
"formula_reduced": "MgTiWS4",
"formula_anonymous": "ABCD4",
"energy": -94.11193064,
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"spacegroup": 74
},
{
"id": "mp-1038902",
"created_at": "2022-09-04T14:48:05.435926Z",
"structure_string": "Ce3 Mg1\n1.0\n-1.628095 3.017253 5.512474\n1.628095 -3.017253 5.512474\n1.628095 3.017253 -5.512474\nCe Mg\n3 1\ndirect\n0.152745 0.500000 0.652745 Ce\n0.255445 0.249943 0.005502 Ce\n0.755560 0.750057 0.005502 Ce\n0.669585 0.000000 0.669585 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.816670604224797,
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"volume": 108.31734734597137,
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"formula_full": "Ce3 Mg1",
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{
"id": "mp-1101708",
"created_at": "2022-09-04T14:48:04.695137Z",
"structure_string": "Na2 Fe24 O38\n1.0\n2.987910 -5.175212 0.000000\n2.987910 5.175212 0.000000\n0.000000 0.000000 23.221336\nNa Fe O\n2 24 38\ndirect\n0.333333 0.666667 0.747026 Na\n0.666667 0.333333 0.252974 Na\n0.168364 0.831636 0.889156 Fe\n0.168340 0.831660 0.608683 Fe\n0.333333 0.666667 0.192596 Fe\n0.333333 0.666667 0.028449 Fe\n0.333333 0.666667 0.309384 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.253351 Fe\n0.000000 0.000000 0.500000 Fe\n0.168340 0.336680 0.608683 Fe\n0.333333 0.666667 0.470339 Fe\n0.000000 0.000000 0.746649 Fe\n0.168364 0.336728 0.889156 Fe\n0.663272 0.831636 0.889156 Fe\n0.663320 0.831660 0.608683 Fe\n0.336728 0.168364 0.110844 Fe\n0.336680 0.168340 0.391317 Fe\n0.831636 0.663272 0.110844 Fe\n0.666667 0.333333 0.690616 Fe\n0.666667 0.333333 0.807404 Fe\n0.831660 0.663320 0.391317 Fe\n0.666667 0.333333 0.971551 Fe\n0.666667 0.333333 0.529661 Fe\n0.831636 0.168364 0.110844 Fe\n0.831660 0.168340 0.391317 Fe\n0.154949 0.845051 0.054185 O\n0.154552 0.845448 0.446622 O\n0.993614 0.496807 0.350808 O\n0.003507 0.501753 0.848483 O\n0.996493 0.498247 0.151517 O\n0.006386 0.503193 0.649192 O\n0.183435 0.816565 0.252166 O\n0.333333 0.666667 0.944083 O\n0.333333 0.666667 0.554479 O\n0.000000 0.000000 0.154505 O\n0.154949 0.309898 0.054185 O\n0.000000 0.000000 0.347631 O\n0.000000 0.000000 0.652369 O\n0.183435 0.366870 0.252166 O\n0.000000 0.000000 0.845495 O\n0.154552 0.309103 0.446622 O\n0.633130 0.816565 0.252166 O\n0.309103 0.154552 0.553378 O\n0.309898 0.154949 0.945815 O\n0.503193 0.496807 0.350808 O\n0.501753 0.498247 0.151517 O\n0.498247 0.501753 0.848483 O\n0.496807 0.503193 0.649192 O\n0.690897 0.845448 0.446622 O\n0.690102 0.845051 0.054185 O\n0.366870 0.183435 0.747834 O\n0.501753 0.003507 0.151517 O\n0.503193 0.006386 0.350808 O\n0.496807 0.993614 0.649192 O\n0.845051 0.690102 0.945815 O\n0.498247 0.996493 0.848483 O\n0.666667 0.333333 0.445521 O\n0.666667 0.333333 0.055917 O\n0.845448 0.690897 0.553378 O\n0.816565 0.633130 0.747834 O\n0.816565 0.183435 0.747834 O\n0.845448 0.154552 0.553378 O\n0.845051 0.154949 0.945815 O\n",
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"formula_full": "Na2 Fe24 O38",
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"spacegroup": 164
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{
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"created_at": "2022-09-04T14:48:04.226078Z",
"structure_string": "Ho3 Co9\n1.0\n8.226450 -2.477828 0.000000\n8.226450 2.477828 0.000000\n7.480122 0.000000 4.226332\nHo Co\n3 9\ndirect\n0.000000 0.000000 0.000000 Ho\n0.860272 0.860272 0.860272 Ho\n0.139728 0.139728 0.139728 Ho\n0.500000 0.500000 0.500000 Co\n0.665083 0.665083 0.665083 Co\n0.334917 0.334917 0.334917 Co\n0.417300 0.921331 0.417300 Co\n0.417300 0.417300 0.921331 Co\n0.921331 0.417300 0.417300 Co\n0.582700 0.078669 0.582700 Co\n0.582700 0.582700 0.078669 Co\n0.078669 0.582700 0.582700 Co\n",
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"density": 9.880436095174586,
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"volume": 172.2968051243632,
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"formula_full": "Ho3 Co9",
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{
"id": "mp-1093900",
"created_at": "2022-09-04T14:48:04.696784Z",
"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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{
"id": "mp-866116",
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"structure_string": "Ho1 Ta1 Ru2\n1.0\n0.000000 3.266600 3.266600\n3.266600 0.000000 3.266600\n3.266600 3.266600 0.000000\nHo Ta Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "V6 O7 F5\n1.0\n3.249376 4.603461 0.000000\n-3.249376 4.603461 0.000000\n0.000000 3.007780 6.859380\nV O F\n6 7 5\ndirect\n0.694309 0.679960 0.842714 V\n0.338968 0.329821 0.679499 V\n0.670179 0.661032 0.320501 V\n0.320040 0.305691 0.157286 V\n0.003868 0.996132 0.500000 V\n0.973768 0.026232 0.000000 V\n0.642181 0.028900 0.665271 O\n0.971100 0.357819 0.334729 O\n0.225138 0.226051 0.965833 O\n0.773949 0.774862 0.034167 O\n0.678676 0.321324 0.000000 O\n0.046288 0.635615 0.665502 O\n0.364385 0.953712 0.334498 O\n0.576598 0.568476 0.630729 F\n0.894081 0.899755 0.299446 F\n0.100245 0.105919 0.700554 F\n0.431524 0.423402 0.369271 F\n0.294704 0.705296 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-O-V",
"density": 4.148199119680638,
"density_atomic": 0.08771486715488658,
"volume": 205.2103660855539,
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"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -148.17481933,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.85581933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.161000Z",
"spacegroup": 5
},
{
"id": "mp-1216000",
"created_at": "2022-09-04T14:48:06.770477Z",
"structure_string": "Y1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.853524\n-4.275965 4.246814 2.426762\n-4.275965 -4.246814 -2.426762\nY Ti Fe C\n1 1 11 1\ndirect\n0.007261 0.992739 0.007261 Y\n0.634036 0.365964 0.634036 Ti\n0.724376 0.775624 0.224376 Fe\n0.277588 0.222412 0.777588 Fe\n0.497996 0.781679 0.777671 Fe\n0.497996 0.222329 0.218321 Fe\n0.500125 0.997776 0.499182 Fe\n0.001282 0.997776 0.499182 Fe\n0.500125 0.500818 0.002224 Fe\n0.001282 0.500818 0.002224 Fe\n0.356550 0.643450 0.356550 Fe\n0.999934 0.358728 0.358596 Fe\n0.999934 0.641404 0.641272 Fe\n0.501515 0.998485 0.001515 C\n",
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"nelements": 4,
"elements": [
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"Fe",
"C"
],
"chemical_system": "C-Fe-Ti-Y",
"density": 7.1884256302828,
"density_atomic": 0.07942248593495471,
"volume": 176.27249808657078,
"volume_molar": 7.582412825672571,
"formula_full": "Y1 Ti1 Fe11 C1",
"formula_reduced": "YTiFe11C",
"formula_anonymous": "ABCD11",
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"updated_at": "2021-11-28T01:38:27.554000Z",
"spacegroup": 44
}
]
}