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{
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"results": [
{
"id": "mp-1100830",
"created_at": "2022-09-04T14:46:08.950117Z",
"structure_string": "Zr4 Pb8 O24\n1.0\n5.909095 0.000000 0.000000\n0.000000 8.782147 0.017883\n0.000000 0.029335 11.286769\nZr Pb O\n4 8 24\ndirect\n0.255052 0.742862 0.085883 Zr\n0.221573 0.252267 0.609287 Zr\n0.755052 0.257138 0.414117 Zr\n0.721573 0.747733 0.890713 Zr\n0.970072 0.886440 0.349065 Pb\n0.329930 0.514948 0.336423 Pb\n0.394258 0.408085 0.935821 Pb\n0.362754 0.060584 0.865174 Pb\n0.470072 0.113560 0.150935 Pb\n0.829930 0.485052 0.163577 Pb\n0.862754 0.939416 0.634826 Pb\n0.894258 0.591915 0.564179 Pb\n0.191129 0.187481 0.993135 O\n0.994528 0.108819 0.495829 O\n0.993099 0.808256 0.989548 O\n0.138525 0.765505 0.486520 O\n0.021989 0.357656 0.282926 O\n0.036473 0.684219 0.238787 O\n0.190669 0.449044 0.496983 O\n0.141634 0.047997 0.712685 O\n0.253381 0.938965 0.213912 O\n0.177538 0.512117 0.064805 O\n0.404630 0.282689 0.767375 O\n0.420767 0.629689 0.855507 O\n0.493099 0.191744 0.510452 O\n0.638525 0.234495 0.013480 O\n0.691129 0.812519 0.506865 O\n0.494528 0.891181 0.004170 O\n0.536473 0.315781 0.261213 O\n0.521989 0.642344 0.217074 O\n0.690669 0.550956 0.003017 O\n0.641634 0.952003 0.787315 O\n0.753381 0.061035 0.286088 O\n0.677538 0.487883 0.435195 O\n0.920767 0.370311 0.644493 O\n0.904630 0.717311 0.732625 O\n",
"nsites": 36,
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"elements": [
"Zr",
"Pb",
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],
"chemical_system": "O-Pb-Zr",
"density": 6.8224856403556196,
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"volume": 585.7185959054333,
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"formula_full": "Zr4 Pb8 O24",
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"updated_at": "2021-11-28T01:37:19.895000Z",
"spacegroup": 4
},
{
"id": "mp-1192369",
"created_at": "2022-09-04T14:46:08.958001Z",
"structure_string": "Ba2 Y2 Zn6 Ga2 O14\n1.0\n3.217439 -5.572769 0.000000\n3.217439 5.572769 0.000000\n0.000000 0.000000 10.392181\nBa Y Zn Ga O\n2 2 6 2 14\ndirect\n0.666667 0.333333 0.990965 Ba\n0.333333 0.666667 0.490965 Ba\n0.666667 0.333333 0.634257 Y\n0.333333 0.666667 0.134257 Y\n0.170629 0.829371 0.817133 Zn\n0.658742 0.829371 0.817133 Zn\n0.170629 0.341258 0.817133 Zn\n0.829371 0.170629 0.317133 Zn\n0.341258 0.170629 0.317133 Zn\n0.829371 0.658742 0.317133 Zn\n0.000000 0.000000 0.067086 Ga\n0.000000 0.000000 0.567086 Ga\n0.505337 0.494663 0.763320 O\n0.989326 0.494663 0.763320 O\n0.505337 0.010674 0.763320 O\n0.494663 0.505337 0.263320 O\n0.010674 0.505337 0.263320 O\n0.494663 0.989326 0.263320 O\n0.000000 0.000000 0.248785 O\n0.000000 0.000000 0.748785 O\n0.159088 0.840912 0.010266 O\n0.681824 0.840912 0.010266 O\n0.159088 0.318176 0.010266 O\n0.840912 0.159088 0.510266 O\n0.318176 0.159088 0.510266 O\n0.840912 0.681824 0.510266 O\n",
"nsites": 26,
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"elements": [
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"Y",
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"Ga",
"O"
],
"chemical_system": "Ba-Ga-O-Y-Zn",
"density": 5.3842647525480105,
"density_atomic": 0.06976784153528563,
"volume": 372.66453179363873,
"volume_molar": 8.6316856412338,
"formula_full": "Ba2 Y2 Zn6 Ga2 O14",
"formula_reduced": "BaYZn3GaO7",
"formula_anonymous": "ABCD3E7",
"energy": -165.61790662,
"energy_per_atom": -6.3699194853846155,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:22.105000Z",
"spacegroup": 186
},
{
"id": "mp-1076138",
"created_at": "2022-09-04T14:46:08.964610Z",
"structure_string": "Sr6 Ca2 Ti4 Mn4 O24\n1.0\n5.509530 -5.510082 0.000000\n5.509530 5.510082 0.000000\n0.000000 0.000000 7.783542\nSr Ca Ti Mn O\n6 2 4 4 24\ndirect\n0.247103 0.752897 0.752889 Sr\n0.752932 0.752932 0.752661 Sr\n0.753037 0.753037 0.247220 Sr\n0.247068 0.247068 0.752661 Sr\n0.752897 0.247103 0.752889 Sr\n0.246963 0.246963 0.247220 Sr\n0.246592 0.753408 0.246506 Ca\n0.753408 0.246592 0.246506 Ca\n0.500000 0.000000 0.498286 Ti\n0.500000 0.500000 0.001305 Ti\n0.000000 0.500000 0.498286 Ti\n0.500000 0.500000 0.498659 Ti\n0.000000 0.000000 0.001305 Mn\n0.500000 0.000000 0.001072 Mn\n0.000000 0.000000 0.498639 Mn\n0.000000 0.500000 0.001072 Mn\n0.002609 0.749354 0.002984 O\n0.498467 0.752716 0.002402 O\n0.001551 0.752721 0.497489 O\n0.498864 0.750561 0.497840 O\n0.997391 0.250646 0.002984 O\n0.501533 0.247284 0.002402 O\n0.998449 0.247279 0.497489 O\n0.501136 0.249439 0.497840 O\n0.000000 0.000000 0.749166 O\n0.500000 0.000000 0.752650 O\n0.000000 0.000000 0.250871 O\n0.500000 0.000000 0.247264 O\n0.000000 0.500000 0.752650 O\n0.500000 0.500000 0.750616 O\n0.000000 0.500000 0.247264 O\n0.500000 0.500000 0.249487 O\n0.250646 0.997391 0.002984 O\n0.749354 0.002609 0.002984 O\n0.247279 0.998449 0.497489 O\n0.752721 0.001551 0.497489 O\n0.247284 0.501533 0.002402 O\n0.752716 0.498467 0.002402 O\n0.249439 0.501136 0.497840 O\n0.750561 0.498864 0.497840 O\n",
"nsites": 40,
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"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.923032466253929,
"density_atomic": 0.08464086796725469,
"volume": 472.5849457909026,
"volume_molar": 7.114932661524462,
"formula_full": "Sr6 Ca2 Ti4 Mn4 O24",
"formula_reduced": "Sr3CaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -321.22170194,
"energy_per_atom": -8.0305425485,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.061000Z",
"spacegroup": 35
},
{
"id": "mp-1102650",
"created_at": "2022-09-04T14:46:08.970563Z",
"structure_string": "Ta4 Co4 Si4\n1.0\n6.215742 0.000000 0.000000\n0.000000 3.654271 0.000000\n0.000000 0.000000 7.030588\nTa Co Si\n4 4 4\ndirect\n0.020216 0.250000 0.820021 Ta\n0.520216 0.250000 0.679979 Ta\n0.979784 0.750000 0.179979 Ta\n0.479784 0.750000 0.320021 Ta\n0.142020 0.250000 0.435912 Co\n0.642020 0.250000 0.064088 Co\n0.857980 0.750000 0.564088 Co\n0.357980 0.750000 0.935912 Co\n0.775090 0.250000 0.383065 Si\n0.275090 0.250000 0.116935 Si\n0.224910 0.750000 0.616935 Si\n0.724910 0.750000 0.883065 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Si"
],
"chemical_system": "Co-Si-Ta",
"density": 11.145622628979693,
"density_atomic": 0.07514426941429435,
"volume": 159.6928161459681,
"volume_molar": 8.014105143265173,
"formula_full": "Ta4 Co4 Si4",
"formula_reduced": "TaCoSi",
"formula_anonymous": "ABC",
"energy": -105.95766464,
"energy_per_atom": -8.829805386666667,
"energy_above_hull": null,
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"energy_uncorrected": -106.24166463999998,
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"updated_at": "2021-11-28T01:37:20.532000Z",
"spacegroup": 62
},
{
"id": "mp-761780",
"created_at": "2022-09-04T14:46:09.030678Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000012 4.805701 0.000004\n-9.197095 0.000035 1.107552\n-1.122564 0.000014 7.490317\nLi Co P O\n4 4 4 16\ndirect\n0.906658 0.000002 0.500003 Li\n0.406681 0.500000 0.499996 Li\n0.967769 0.000003 0.999992 Li\n0.467890 0.499997 0.000002 Li\n0.465809 0.835197 0.804431 Co\n0.465812 0.164797 0.195578 Co\n0.966477 0.335054 0.804681 Co\n0.966490 0.664952 0.195313 Co\n0.018061 0.332183 0.234929 P\n0.518683 0.832225 0.234535 P\n0.518661 0.167777 0.765468 P\n0.018071 0.667813 0.765072 P\n0.612881 0.324678 0.649170 O\n0.113045 0.824451 0.648591 O\n0.113044 0.175549 0.351411 O\n0.612876 0.675318 0.350824 O\n0.119364 0.459509 0.316955 O\n0.619697 0.959429 0.316824 O\n0.619683 0.040567 0.683187 O\n0.119362 0.540490 0.683032 O\n0.170806 0.343472 0.046002 O\n0.671163 0.843669 0.045516 O\n0.671130 0.156333 0.954490 O\n0.170819 0.656531 0.954002 O\n0.700420 0.347715 0.200345 O\n0.200956 0.848057 0.199844 O\n0.200927 0.151951 0.800147 O\n0.700422 0.652281 0.799659 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.2863982836458945,
"density_atomic": 0.0861311148623407,
"volume": 325.0857723686856,
"volume_molar": 6.991829572419798,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.23849052,
"energy_per_atom": -7.222803232857143,
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"updated_at": "2021-11-28T01:37:20.091000Z",
"spacegroup": 5
},
{
"id": "mp-995232",
"created_at": "2022-09-04T14:46:09.053844Z",
"structure_string": "H24 Pb4 C4 Br12 N4\n1.0\n8.586999 0.000000 0.000000\n0.011440 8.591396 0.000000\n0.101743 0.121121 12.206685\nH Pb C Br N\n24 4 4 12 4\ndirect\n0.584140 0.081882 0.703775 H\n0.379359 0.036148 0.707293 H\n0.605614 0.967016 0.886633 H\n0.419381 0.917542 0.887263 H\n0.464144 0.104457 0.888817 H\n0.079944 0.585332 0.702252 H\n0.877507 0.529838 0.706707 H\n0.109473 0.478226 0.883985 H\n0.924523 0.416414 0.889783 H\n0.964935 0.606022 0.885848 H\n0.117169 0.509686 0.202778 H\n0.929647 0.604078 0.206356 H\n0.069040 0.409499 0.386488 H\n0.890496 0.489783 0.388491 H\n0.046271 0.601916 0.385452 H\n0.579022 0.085384 0.202960 H\n0.378267 0.024736 0.206918 H\n0.609052 0.981705 0.385897 H\n0.425328 0.916190 0.390996 H\n0.462275 0.106522 0.385618 H\n0.940724 0.395926 0.205144 H\n0.025076 0.382611 0.704757 H\n0.519086 0.881809 0.705267 H\n0.529715 0.881222 0.206983 H\n0.001699 0.000322 0.006916 Pb\n0.501982 0.500536 0.507007 Pb\n0.997023 0.000854 0.507033 Pb\n0.500557 0.501205 0.006979 Pb\n0.496191 0.997569 0.233873 C\n0.995179 0.499172 0.732957 C\n0.997116 0.502164 0.233105 C\n0.495539 0.000127 0.733805 C\n0.999299 0.999860 0.249786 Br\n0.499004 0.500562 0.749744 Br\n0.000286 0.999919 0.749750 Br\n0.500558 0.499639 0.249749 Br\n0.774657 0.272917 0.003737 Br\n0.271221 0.771679 0.502447 Br\n0.731230 0.776999 0.002644 Br\n0.226374 0.272332 0.501872 Br\n0.229577 0.728140 0.001939 Br\n0.726317 0.226840 0.503965 Br\n0.277701 0.230658 0.002957 Br\n0.773032 0.725856 0.503656 Br\n0.499112 0.000812 0.355984 N\n0.999087 0.500451 0.855003 N\n0.000475 0.500549 0.355083 N\n0.497265 0.998114 0.855709 N\n",
"nsites": 48,
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"elements": [
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"C",
"Br",
"N"
],
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"density": 3.5328150145283,
"density_atomic": 0.05330136735710695,
"volume": 900.5397493541019,
"volume_molar": 11.298285688719837,
"formula_full": "H24 Pb4 C4 Br12 N4",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
"energy": -218.68259417,
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"updated_at": "2021-11-28T01:37:18.091000Z",
"spacegroup": 1
},
{
"id": "mp-1210205",
"created_at": "2022-09-04T14:46:08.949300Z",
"structure_string": "Nb8 P4 Au2 S40\n1.0\n3.912402 12.834932 0.000000\n-3.912402 12.834932 0.000000\n0.000000 0.534965 13.125771\nNb P Au S\n8 4 2 40\ndirect\n0.418254 0.300242 0.005457 Nb\n0.581746 0.699758 0.994543 Nb\n0.699758 0.581746 0.494543 Nb\n0.300242 0.418254 0.505457 Nb\n0.573422 0.706550 0.277192 Nb\n0.426578 0.293450 0.722808 Nb\n0.293450 0.426578 0.222808 Nb\n0.706550 0.573422 0.777192 Nb\n0.210915 0.993188 0.135585 P\n0.789085 0.006812 0.864415 P\n0.006812 0.789085 0.364415 P\n0.993188 0.210915 0.635585 P\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.500291 0.185658 0.363721 S\n0.499709 0.814342 0.636279 S\n0.814342 0.499709 0.136279 S\n0.185658 0.500291 0.863721 S\n0.426670 0.714219 0.140485 S\n0.573330 0.285781 0.859515 S\n0.285781 0.573330 0.359515 S\n0.714219 0.426670 0.640485 S\n0.248820 0.040928 0.263317 S\n0.751180 0.959072 0.736683 S\n0.959072 0.751180 0.236683 S\n0.040928 0.248820 0.763317 S\n0.869672 0.034227 0.360901 S\n0.130328 0.965773 0.639099 S\n0.965773 0.130328 0.139099 S\n0.034227 0.869672 0.860901 S\n0.263720 0.033811 0.005351 S\n0.736280 0.966189 0.994649 S\n0.966189 0.736280 0.494649 S\n0.033811 0.263720 0.505351 S\n0.548275 0.307878 0.137720 S\n0.451725 0.692122 0.862280 S\n0.692122 0.451725 0.362280 S\n0.307878 0.548275 0.637720 S\n0.575560 0.841026 0.402461 S\n0.424440 0.158974 0.597539 S\n0.158974 0.424440 0.097539 S\n0.841026 0.575560 0.902461 S\n0.407522 0.173958 0.141670 S\n0.592478 0.826042 0.858330 S\n0.826042 0.592478 0.358330 S\n0.173958 0.407522 0.641670 S\n0.667561 0.751896 0.130372 S\n0.332439 0.248104 0.869628 S\n0.248104 0.332439 0.369628 S\n0.751896 0.667561 0.630372 S\n0.305379 0.552219 0.078292 S\n0.694621 0.447781 0.921708 S\n0.447781 0.694621 0.421708 S\n0.552219 0.305379 0.578292 S\n",
"nsites": 54,
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],
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"formula_full": "Nb8 P4 Au2 S40",
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},
{
"id": "mp-865608",
"created_at": "2022-09-04T14:46:08.960022Z",
"structure_string": "Lu1 Pa1 Os2\n1.0\n0.000000 3.413195 3.413195\n3.413195 0.000000 3.413195\n3.413195 3.413195 0.000000\nLu Pa Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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"elements": [
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"volume": 79.52676159842078,
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"formula_full": "Lu1 Pa1 Os2",
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},
{
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{
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{
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