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{
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"results": [
{
"id": "mp-26854",
"created_at": "2022-09-04T14:44:11.450313Z",
"structure_string": "Cr4 P8 O28\n1.0\n6.546937 0.000000 -2.620667\n0.000000 8.196780 0.000000\n0.006525 0.000000 8.832318\nCr P O\n4 8 28\ndirect\n0.377397 0.085532 0.612644 Cr\n0.622603 0.914468 0.387356 Cr\n0.122603 0.585532 0.887356 Cr\n0.877397 0.414468 0.112643 Cr\n0.178379 0.729779 0.247231 P\n0.424414 0.239974 0.961120 P\n0.678379 0.770221 0.747231 P\n0.924414 0.260026 0.461120 P\n0.321621 0.229779 0.252769 P\n0.075586 0.739974 0.538880 P\n0.575586 0.760026 0.038880 P\n0.821621 0.270221 0.752769 P\n0.370622 0.155722 0.104510 O\n0.564310 0.615220 0.680010 O\n0.064310 0.884780 0.180010 O\n0.307394 0.400354 0.916630 O\n0.629378 0.844278 0.895490 O\n0.392275 0.083087 0.377155 O\n0.692606 0.599646 0.083370 O\n0.362938 0.108518 0.830487 O\n0.156007 0.234300 0.527614 O\n0.607725 0.916913 0.622845 O\n0.892275 0.416913 0.877155 O\n0.910421 0.747638 0.811187 O\n0.589579 0.247638 0.688813 O\n0.870622 0.344278 0.604510 O\n0.107725 0.583087 0.122845 O\n0.935690 0.115220 0.819990 O\n0.089579 0.252362 0.188813 O\n0.637062 0.891482 0.169513 O\n0.656007 0.265700 0.027614 O\n0.343993 0.734300 0.972386 O\n0.192606 0.900354 0.583370 O\n0.862938 0.391482 0.330487 O\n0.137062 0.608518 0.669513 O\n0.435690 0.384780 0.319990 O\n0.410421 0.752362 0.311187 O\n0.807394 0.099646 0.416630 O\n0.843993 0.765700 0.472386 O\n0.129378 0.655722 0.395490 O\n",
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"formula_full": "Cr4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-1247057",
"created_at": "2022-09-04T14:44:12.061187Z",
"structure_string": "Mg2 Mn2 Ni2 S8\n1.0\n6.126326 0.000956 3.538903\n2.012140 5.785682 3.592396\n-0.008345 0.059630 7.092280\nMg Mn Ni S\n2 2 2 8\ndirect\n0.871753 0.878154 0.878376 Mg\n0.128264 0.121839 0.121622 Mg\n0.499972 0.500023 0.000004 Mn\n0.499976 0.000010 0.500028 Mn\n0.500014 0.500007 0.499992 Ni\n0.999995 0.499988 0.500000 Ni\n0.733116 0.737091 0.737234 S\n0.267986 0.263750 0.700356 S\n0.268181 0.700060 0.263634 S\n0.707419 0.262905 0.262806 S\n0.731831 0.299936 0.736336 S\n0.292594 0.737047 0.737204 S\n0.266881 0.262897 0.262774 S\n0.732022 0.736289 0.299635 S\n",
"nsites": 14,
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"elements": [
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"Mn",
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"S"
],
"chemical_system": "Mg-Mn-Ni-S",
"density": 3.526994127895943,
"density_atomic": 0.05585363310789536,
"volume": 250.65513595069947,
"volume_molar": 10.782003649371775,
"formula_full": "Mg2 Mn2 Ni2 S8",
"formula_reduced": "MgMnNiS4",
"formula_anonymous": "ABCD4",
"energy": -79.1050473,
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"updated_at": "2021-11-28T01:36:32.419000Z",
"spacegroup": 74
},
{
"id": "mp-1040917",
"created_at": "2022-09-04T14:44:07.516054Z",
"structure_string": "Ca4 Fe8 P8 O32\n1.0\n2.527188 8.744408 0.000000\n-2.527188 8.744408 0.000000\n0.000000 7.964530 14.970018\nCa Fe P O\n4 8 8 32\ndirect\n0.167418 0.519273 0.141139 Ca\n0.480727 0.832582 0.358861 Ca\n0.519273 0.167418 0.641139 Ca\n0.832582 0.480727 0.858861 Ca\n0.377274 0.806503 0.038942 Fe\n0.193497 0.622726 0.461058 Fe\n0.622726 0.193497 0.961058 Fe\n0.000000 0.500000 0.000000 Fe\n0.806503 0.377274 0.538942 Fe\n0.660576 0.339424 0.750000 Fe\n0.339424 0.660576 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.484687 0.947250 0.131440 P\n0.803913 0.226507 0.388558 P\n0.515313 0.052750 0.868560 P\n0.226507 0.803913 0.888558 P\n0.947250 0.484687 0.631440 P\n0.052750 0.515313 0.368560 P\n0.196087 0.773493 0.611442 P\n0.773493 0.196087 0.111442 P\n0.195424 0.298905 0.894976 O\n0.655052 0.179808 0.072414 O\n0.298905 0.195424 0.394976 O\n0.640672 0.200048 0.460585 O\n0.643121 0.798222 0.946915 O\n0.658428 0.432923 0.305527 O\n0.799952 0.359328 0.039415 O\n0.929139 0.111889 0.866811 O\n0.359328 0.799952 0.539415 O\n0.820192 0.344948 0.427586 O\n0.631641 0.117770 0.856894 O\n0.047263 0.393376 0.714527 O\n0.344948 0.820192 0.927586 O\n0.111889 0.929139 0.366811 O\n0.804576 0.701095 0.105024 O\n0.368359 0.882230 0.143106 O\n0.393376 0.047263 0.214527 O\n0.200048 0.640672 0.960585 O\n0.117770 0.631641 0.356894 O\n0.952737 0.606624 0.285473 O\n0.888111 0.070861 0.633189 O\n0.798222 0.643121 0.446915 O\n0.070861 0.888111 0.133189 O\n0.432923 0.658428 0.805527 O\n0.179808 0.655052 0.572414 O\n0.701095 0.804576 0.605024 O\n0.606624 0.952737 0.785473 O\n0.201778 0.356879 0.553085 O\n0.356879 0.201778 0.053085 O\n0.567077 0.341572 0.194473 O\n0.341572 0.567077 0.694473 O\n0.882230 0.368359 0.643106 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P",
"density": 3.430420946815466,
"density_atomic": 0.07859285434480141,
"volume": 661.6377587187045,
"volume_molar": 7.6624532983364535,
"formula_full": "Ca4 Fe8 P8 O32",
"formula_reduced": "CaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -413.57658862,
"energy_per_atom": -7.953395935,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.879000Z",
"spacegroup": 15
},
{
"id": "mp-763114",
"created_at": "2022-09-04T14:44:07.532222Z",
"structure_string": "Li3 Cr2 Co2 O8\n1.0\n5.888291 0.072624 -0.025763\n0.044606 5.925233 0.001114\n2.950853 3.002061 4.198874\nLi Cr Co O\n3 2 2 8\ndirect\n0.000003 0.499980 0.999903 Li\n0.500034 0.500030 0.499972 Li\n0.500062 0.000122 0.499787 Li\n0.000107 0.999801 0.999886 Cr\n0.999840 0.000050 0.499990 Cr\n0.999929 0.499977 0.500268 Co\n0.500020 0.000121 0.000154 Co\n0.235687 0.213860 0.016758 O\n0.242568 0.755410 0.487248 O\n0.213628 0.232903 0.536137 O\n0.770269 0.231022 0.987536 O\n0.229976 0.768753 0.012603 O\n0.786314 0.767001 0.463821 O\n0.757217 0.244822 0.512814 O\n0.764346 0.786148 0.983124 O\n",
"nsites": 15,
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"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.189782890568984,
"density_atomic": 0.1021029492953911,
"volume": 146.91054571405115,
"volume_molar": 5.898106569456204,
"formula_full": "Li3 Cr2 Co2 O8",
"formula_reduced": "Li3Cr2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -107.10767079,
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"updated_at": "2021-11-28T01:36:35.379000Z",
"spacegroup": 12
},
{
"id": "mp-1214922",
"created_at": "2022-09-04T14:44:07.542042Z",
"structure_string": "Ag2 Pt2 F12\n1.0\n5.252762 0.000000 0.000000\n2.601640 4.577594 0.000000\n2.505025 1.477545 10.094138\nAg Pt F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.230106 0.278048 0.250026 Pt\n0.769894 0.721952 0.749974 Pt\n0.195608 0.540558 0.364946 F\n0.804392 0.459442 0.635054 F\n0.892710 0.234069 0.363076 F\n0.107290 0.765931 0.636924 F\n0.568261 0.310466 0.136816 F\n0.431739 0.689534 0.863184 F\n0.270211 0.011605 0.136360 F\n0.729789 0.988395 0.863640 F\n0.035925 0.383159 0.863684 F\n0.964075 0.616841 0.136316 F\n0.511019 0.059738 0.636661 F\n0.488981 0.940262 0.363339 F\n",
"nsites": 16,
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"elements": [
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"Pt",
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],
"chemical_system": "Ag-F-Pt",
"density": 5.7050722765912925,
"density_atomic": 0.06592129799232456,
"volume": 242.71366746848545,
"volume_molar": 9.135349186694077,
"formula_full": "Ag2 Pt2 F12",
"formula_reduced": "AgPtF6",
"formula_anonymous": "ABC6",
"energy": -66.523294,
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"updated_at": "2021-11-28T01:36:30.329000Z",
"spacegroup": 2
},
{
"id": "mp-754738",
"created_at": "2022-09-04T14:44:07.606904Z",
"structure_string": "Co8 O12 F4\n1.0\n4.402093 0.000000 0.000000\n-0.012250 5.910096 0.000000\n-0.140232 -2.951049 8.766763\nCo O F\n8 12 4\ndirect\n0.467379 0.629287 0.761952 Co\n0.520216 0.119346 0.735600 Co\n0.511679 0.383912 0.254987 Co\n0.532783 0.864308 0.244986 Co\n0.987953 0.503215 0.005553 Co\n0.008972 0.747636 0.500285 Co\n0.965069 0.997437 0.995638 Co\n0.006165 0.252763 0.498881 Co\n0.802622 0.304009 0.103446 O\n0.808968 0.047261 0.593497 O\n0.801475 0.795994 0.099888 O\n0.675497 0.923901 0.843934 O\n0.703181 0.172902 0.346586 O\n0.685088 0.422312 0.849033 O\n0.704200 0.672809 0.347251 O\n0.301800 0.827434 0.653855 O\n0.303445 0.326981 0.653690 O\n0.317261 0.577713 0.155817 O\n0.202154 0.451900 0.402884 O\n0.181609 0.701913 0.905506 O\n0.782876 0.555030 0.610037 F\n0.309997 0.075735 0.149368 F\n0.221633 0.946381 0.391374 F\n0.197975 0.199824 0.895952 F\n",
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"elements": [
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],
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"formula_full": "Co8 O12 F4",
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{
"id": "mp-646749",
"created_at": "2022-09-04T14:44:12.861639Z",
"structure_string": "Nb8 Ni16 O36\n1.0\n5.122533 0.000000 0.000000\n0.000000 8.812515 0.000000\n0.000000 0.000000 14.490882\nNb Ni O\n8 16 36\ndirect\n0.498310 0.530849 0.355315 Nb\n0.998310 0.969151 0.355315 Nb\n0.001690 0.969151 0.855315 Nb\n0.501690 0.530849 0.855315 Nb\n0.498310 0.469151 0.144685 Nb\n0.998310 0.030849 0.144685 Nb\n0.501690 0.469151 0.644685 Nb\n0.001690 0.030849 0.644685 Nb\n0.994530 0.664717 0.002933 Ni\n0.501028 0.837243 0.186748 Ni\n0.505470 0.164717 0.997067 Ni\n0.998972 0.337243 0.813252 Ni\n0.494530 0.835283 0.002933 Ni\n0.498972 0.162757 0.813252 Ni\n0.505470 0.835283 0.502933 Ni\n0.501028 0.162757 0.313252 Ni\n0.001028 0.337243 0.313252 Ni\n0.001028 0.662757 0.186748 Ni\n0.494530 0.164717 0.497067 Ni\n0.005470 0.335283 0.997067 Ni\n0.994530 0.335283 0.497067 Ni\n0.998972 0.662757 0.686748 Ni\n0.498972 0.837243 0.686748 Ni\n0.005470 0.664717 0.502933 Ni\n0.647000 0.350454 0.749178 O\n0.827312 0.835005 0.597058 O\n0.672688 0.335005 0.402942 O\n0.327312 0.664995 0.597058 O\n0.209695 0.500000 0.750000 O\n0.170453 0.170971 0.071052 O\n0.329547 0.329029 0.571052 O\n0.834466 0.503803 0.585178 O\n0.829547 0.170971 0.571052 O\n0.670453 0.329029 0.071052 O\n0.327312 0.335005 0.902942 O\n0.172688 0.164995 0.402942 O\n0.665534 0.996197 0.085178 O\n0.353000 0.350454 0.249178 O\n0.334466 0.996197 0.585178 O\n0.147000 0.850454 0.750822 O\n0.672688 0.664995 0.097058 O\n0.165534 0.496197 0.414822 O\n0.329547 0.670971 0.928948 O\n0.790305 0.500000 0.250000 O\n0.853000 0.149546 0.249178 O\n0.853000 0.850454 0.250822 O\n0.647000 0.649546 0.750822 O\n0.834466 0.496197 0.914822 O\n0.290305 0.000000 0.250000 O\n0.165534 0.503803 0.085178 O\n0.172688 0.835005 0.097058 O\n0.665534 0.003803 0.414822 O\n0.709695 0.000000 0.750000 O\n0.170453 0.829029 0.428948 O\n0.670453 0.670971 0.428948 O\n0.334466 0.003803 0.914822 O\n0.147000 0.149546 0.749178 O\n0.829547 0.829029 0.928948 O\n0.353000 0.649546 0.250822 O\n0.827312 0.164995 0.902942 O\n",
"nsites": 60,
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],
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"volume": 654.1531756640027,
"volume_molar": 6.56567083741605,
"formula_full": "Nb8 Ni16 O36",
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"energy": -476.00107919,
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"spacegroup": 60
},
{
"id": "mp-768443",
"created_at": "2022-09-04T14:44:12.594209Z",
"structure_string": "Na8 Li9 Fe4 O16\n1.0\n6.647609 0.000000 0.000000\n0.045021 8.040920 0.000000\n0.127736 0.024450 8.254702\nNa Li Fe O\n8 9 4 16\ndirect\n0.744943 0.497268 0.988354 Na\n0.252114 0.496412 0.025322 Na\n0.990284 0.743280 0.250634 Na\n0.493423 0.245520 0.251003 Na\n0.238024 0.998574 0.509095 Na\n0.757908 0.003052 0.474754 Na\n0.531787 0.736818 0.735587 Na\n0.972786 0.275257 0.748064 Na\n0.520040 0.790143 0.083906 Li\n0.249838 0.990861 0.155621 Li\n0.754621 0.486053 0.362906 Li\n0.023541 0.286426 0.411111 Li\n0.979470 0.706772 0.582144 Li\n0.249656 0.511130 0.639968 Li\n0.744681 0.013874 0.860616 Li\n0.259905 0.022066 0.849340 Li\n0.495392 0.232982 0.917748 Li\n0.983914 0.215614 0.122919 Fe\n0.485620 0.718605 0.375269 Fe\n0.506838 0.277160 0.625653 Fe\n0.012146 0.776396 0.876283 Fe\n0.758727 0.208776 0.990767 O\n0.243263 0.192830 0.016902 O\n0.512651 0.553180 0.222630 O\n0.975817 0.430328 0.217388 O\n0.475904 0.930027 0.289333 O\n0.019718 0.058183 0.290554 O\n0.251963 0.703586 0.493495 O\n0.738112 0.710137 0.465087 O\n0.742636 0.292144 0.509460 O\n0.254152 0.289158 0.544740 O\n0.005874 0.954290 0.735691 O\n0.508990 0.061876 0.719952 O\n0.026676 0.569048 0.789818 O\n0.488445 0.444722 0.775386 O\n0.757232 0.786870 0.955664 O\n0.250085 0.806201 0.984518 O\n",
"nsites": 37,
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"elements": [
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],
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"volume": 441.23769582124766,
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"formula_full": "Na8 Li9 Fe4 O16",
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"energy": -206.99660666,
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