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{
"id": "mp-676854",
"created_at": "2022-09-04T14:47:46.191174Z",
"structure_string": "Ta14 Cu3 S24\n1.0\n6.679653 0.000000 0.000000\n-1.742183 8.642659 0.000000\n-1.787246 -0.909406 12.940168\nTa Cu S\n14 3 24\ndirect\n0.061327 0.022278 0.242488 Ta\n0.406756 0.362208 0.243596 Ta\n0.572015 0.026731 0.241527 Ta\n0.852786 0.350699 0.000790 Ta\n0.898985 0.361790 0.247205 Ta\n0.729132 0.699683 0.245458 Ta\n0.763897 0.306358 0.752890 Ta\n0.234991 0.692468 0.247484 Ta\n0.271558 0.301585 0.754423 Ta\n0.098592 0.638248 0.753100 Ta\n0.147980 0.649475 0.000015 Ta\n0.430764 0.974618 0.758350 Ta\n0.595649 0.637294 0.756309 Ta\n0.935179 0.976179 0.757559 Ta\n0.796438 0.717732 0.463930 Cu\n0.203875 0.284604 0.535319 Cu\n0.372742 0.947184 0.535869 Cu\n0.167667 0.065531 0.631210 S\n0.247060 0.097381 0.877362 S\n0.515257 0.407713 0.632159 S\n0.680139 0.072302 0.634459 S\n0.580864 0.430354 0.878916 S\n0.747275 0.100766 0.879962 S\n0.591435 0.238200 0.118899 S\n0.656806 0.261187 0.364803 S\n0.840907 0.738894 0.635915 S\n0.005053 0.405500 0.632498 S\n0.911154 0.762090 0.877621 S\n0.088947 0.423893 0.875517 S\n0.911011 0.576280 0.124571 S\n0.088805 0.238422 0.123138 S\n0.994212 0.594665 0.367965 S\n0.158742 0.260837 0.363712 S\n0.341568 0.733102 0.634155 S\n0.408739 0.762287 0.880000 S\n0.252360 0.898907 0.121219 S\n0.419145 0.569733 0.121353 S\n0.325854 0.930593 0.364086 S\n0.485328 0.591771 0.367860 S\n0.752671 0.901992 0.121487 S\n0.826668 0.936599 0.368020 S\n",
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"formula_full": "Ta14 Cu3 S24",
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},
{
"id": "mp-1291861",
"created_at": "2022-09-04T14:47:46.201624Z",
"structure_string": "Sr8 Ni4 Cl4 O12\n1.0\n-3.900728 3.899642 0.001090\n-3.891644 -3.890609 0.000035\n-3.898177 0.006598 14.717665\nSr Ni Cl O\n8 4 4 12\ndirect\n0.047275 0.797467 0.905150 Sr\n0.547022 0.297215 0.905869 Sr\n0.452967 0.702836 0.094116 Sr\n0.952701 0.202512 0.094885 Sr\n0.170227 0.920271 0.659441 Sr\n0.669942 0.420034 0.660131 Sr\n0.330015 0.579956 0.339904 Sr\n0.829768 0.079707 0.340551 Sr\n0.101263 0.351515 0.797276 Ni\n0.395969 0.145419 0.208459 Ni\n0.604048 0.854537 0.791523 Ni\n0.898822 0.648381 0.202772 Ni\n0.209427 0.459279 0.581283 Cl\n0.711944 0.961825 0.576248 Cl\n0.288051 0.038155 0.423696 Cl\n0.790637 0.540765 0.418508 Cl\n0.035491 0.285523 0.929107 O\n0.537089 0.787418 0.925566 O\n0.462887 0.212600 0.074472 O\n0.964459 0.714400 0.070949 O\n0.371608 0.621891 0.772489 O\n0.855588 0.106148 0.772487 O\n0.855798 0.621693 0.772490 O\n0.371412 0.106302 0.772400 O\n0.144438 0.893897 0.227520 O\n0.628410 0.378155 0.227551 O\n0.628578 0.893744 0.227616 O\n0.144163 0.378358 0.227538 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.719349011455449,
"density_atomic": 0.06268233819996678,
"volume": 446.6968017478141,
"volume_molar": 9.60739648988268,
"formula_full": "Sr8 Ni4 Cl4 O12",
"formula_reduced": "Sr2NiClO3",
"formula_anonymous": "ABC2D3",
"energy": -168.87491962,
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"updated_at": "2021-11-28T01:38:18.982000Z",
"spacegroup": 74
},
{
"id": "mp-1517193",
"created_at": "2022-09-04T14:47:46.225138Z",
"structure_string": "Ba1 Ca1 Pr1 Sb1 O6\n1.0\n0.000000 -4.313211 -4.313211\n4.313211 0.000000 -4.313211\n4.313211 -4.313211 0.000000\nBa Ca Pr Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.731869 0.268131 0.268131 O\n0.268131 0.731869 0.731869 O\n0.731869 0.268131 0.731869 O\n0.268131 0.731869 0.268131 O\n0.731869 0.731869 0.268131 O\n0.268131 0.268131 0.731869 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.546738905170036,
"density_atomic": 0.062311454946794076,
"volume": 160.4841358388872,
"volume_molar": 9.664580557687396,
"formula_full": "Ba1 Ca1 Pr1 Sb1 O6",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.28854257,
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"updated_at": "2021-11-28T01:38:23.387000Z",
"spacegroup": 216
},
{
"id": "mp-1203280",
"created_at": "2022-09-04T14:47:46.152088Z",
"structure_string": "U2 Zn40 Ir4\n1.0\n0.000000 7.142305 7.142305\n7.142305 0.000000 7.142305\n7.142305 7.142305 0.000000\nU Zn Ir\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.861012 0.861012 0.138988 Zn\n0.138988 0.138988 0.861012 Zn\n0.861012 0.138988 0.861012 Zn\n0.138988 0.861012 0.138988 Zn\n0.138988 0.861012 0.861012 Zn\n0.861012 0.138988 0.138988 Zn\n0.388988 0.388988 0.111012 Zn\n0.111012 0.111012 0.388988 Zn\n0.388988 0.111012 0.388988 Zn\n0.111012 0.388988 0.111012 Zn\n0.111012 0.388988 0.388988 Zn\n0.388988 0.111012 0.111012 Zn\n0.568210 0.303310 0.303310 Zn\n0.303310 0.568210 0.825170 Zn\n0.303310 0.825170 0.568210 Zn\n0.825170 0.303310 0.303310 Zn\n0.303310 0.303310 0.568210 Zn\n0.568210 0.825170 0.303310 Zn\n0.825170 0.568210 0.303310 Zn\n0.303310 0.303310 0.825170 Zn\n0.303310 0.568210 0.303310 Zn\n0.825170 0.303310 0.568210 Zn\n0.568210 0.303310 0.825170 Zn\n0.303310 0.825170 0.303310 Zn\n0.681790 0.946690 0.946690 Zn\n0.946690 0.681790 0.424830 Zn\n0.946690 0.424830 0.681790 Zn\n0.424830 0.946690 0.946690 Zn\n0.946690 0.946690 0.681790 Zn\n0.681790 0.424830 0.946690 Zn\n0.424830 0.681790 0.946690 Zn\n0.946690 0.946690 0.424830 Zn\n0.946690 0.681790 0.946690 Zn\n0.424830 0.946690 0.681790 Zn\n0.681790 0.946690 0.424830 Zn\n0.946690 0.424830 0.946690 Zn\n0.625000 0.125000 0.125000 Ir\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 46,
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"elements": [
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],
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"density": 8.799051827738596,
"density_atomic": 0.06312663793576655,
"volume": 728.6939635024842,
"volume_molar": 9.539777432987528,
"formula_full": "U2 Zn40 Ir4",
"formula_reduced": "U(Zn10Ir)2",
"formula_anonymous": "AB2C20",
"energy": -115.56971822,
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"updated_at": "2021-11-28T01:38:24.122000Z",
"spacegroup": 227
},
{
"id": "mp-776009",
"created_at": "2022-09-04T14:47:46.164609Z",
"structure_string": "Ti3 Co1 Cu2 P6 O24\n1.0\n7.386369 -4.285974 0.000000\n7.386369 4.285974 0.000000\n4.899412 0.000000 6.994553\nTi Co Cu P O\n3 1 2 6 24\ndirect\n0.141100 0.141100 0.141100 Ti\n0.357363 0.357363 0.357363 Ti\n0.643111 0.643111 0.643111 Ti\n0.859122 0.859122 0.859122 Co\n0.997920 0.997920 0.997920 Cu\n0.499542 0.499542 0.499542 Cu\n0.956184 0.544152 0.245642 P\n0.245642 0.956184 0.544152 P\n0.544152 0.245642 0.956184 P\n0.465137 0.752273 0.039466 P\n0.752273 0.039466 0.465137 P\n0.039466 0.465137 0.752273 P\n0.498924 0.310042 0.118537 O\n0.118537 0.498924 0.310042 O\n0.266431 0.914240 0.055065 O\n0.310042 0.118537 0.498924 O\n0.622571 0.809841 0.007446 O\n0.439034 0.586537 0.234618 O\n0.914240 0.055065 0.266431 O\n0.586537 0.234618 0.439034 O\n0.000800 0.378258 0.188048 O\n0.234618 0.439034 0.586537 O\n0.944261 0.737862 0.080063 O\n0.188048 0.000800 0.378258 O\n0.809841 0.007446 0.622571 O\n0.055065 0.266431 0.914240 O\n0.764180 0.556887 0.413400 O\n0.007446 0.622571 0.809841 O\n0.413400 0.764180 0.556887 O\n0.080063 0.944261 0.737862 O\n0.556887 0.413400 0.764180 O\n0.378258 0.188048 0.000800 O\n0.689751 0.877773 0.504425 O\n0.737862 0.080063 0.944261 O\n0.877773 0.504425 0.689751 O\n0.504425 0.689751 0.877773 O\n",
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],
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"density": 3.372544891210047,
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"volume": 442.8641169225733,
"volume_molar": 7.408305693502318,
"formula_full": "Ti3 Co1 Cu2 P6 O24",
"formula_reduced": "Ti3CoCu2(PO4)6",
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"energy": -283.90462221,
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{
"id": "mp-678",
"created_at": "2022-09-04T14:47:46.166576Z",
"structure_string": "Mg54 Ag17\n1.0\n-7.083616 7.120972 7.346265\n7.083616 -7.120972 7.346265\n7.083616 7.120972 -7.346265\nMg Ag\n54 17\ndirect\n0.393740 0.126575 0.520315 Mg\n0.606260 0.126575 0.732835 Mg\n0.393740 0.873425 0.267165 Mg\n0.606260 0.873425 0.479685 Mg\n0.108148 0.325017 0.433165 Mg\n0.891852 0.325017 0.216869 Mg\n0.108148 0.674983 0.783131 Mg\n0.891852 0.674983 0.566835 Mg\n0.084955 0.901537 0.183417 Mg\n0.915045 0.098463 0.816583 Mg\n0.281880 0.098463 0.183417 Mg\n0.718120 0.901537 0.816583 Mg\n0.924164 0.603247 0.320917 Mg\n0.075836 0.396753 0.679083 Mg\n0.717670 0.396753 0.320917 Mg\n0.282330 0.603247 0.679083 Mg\n0.831344 0.220380 0.389037 Mg\n0.615407 0.500000 0.115407 Mg\n0.384593 0.500000 0.884593 Mg\n0.418309 0.419920 0.621049 Mg\n0.581691 0.202740 0.001611 Mg\n0.201129 0.580080 0.998389 Mg\n0.798871 0.797260 0.378951 Mg\n0.581691 0.580080 0.378951 Mg\n0.418309 0.797260 0.998389 Mg\n0.798871 0.419920 0.001611 Mg\n0.201129 0.202740 0.621049 Mg\n0.707390 0.628292 0.693769 Mg\n0.292610 0.986379 0.920902 Mg\n0.065477 0.371708 0.079098 Mg\n0.934523 0.013621 0.306231 Mg\n0.292610 0.371708 0.306231 Mg\n0.707390 0.013621 0.079098 Mg\n0.934523 0.628292 0.920902 Mg\n0.065477 0.986379 0.693769 Mg\n0.467436 0.667388 0.562978 Mg\n0.532564 0.095542 0.199952 Mg\n0.895590 0.332612 0.800048 Mg\n0.104410 0.904458 0.437022 Mg\n0.532564 0.332612 0.437022 Mg\n0.467436 0.904458 0.800048 Mg\n0.104410 0.667388 0.199952 Mg\n0.895590 0.095542 0.562978 Mg\n0.000000 0.885972 0.885972 Mg\n0.000000 0.114028 0.114028 Mg\n0.354638 0.854638 0.500000 Mg\n0.645362 0.145362 0.500000 Mg\n0.664400 0.562244 0.897844 Mg\n0.335600 0.233443 0.897844 Mg\n0.335600 0.437756 0.102156 Mg\n0.664400 0.766557 0.102156 Mg\n0.831344 0.442307 0.610963 Mg\n0.168656 0.779620 0.610963 Mg\n0.168656 0.557693 0.389037 Mg\n0.207531 0.167903 0.375434 Ag\n0.792469 0.167903 0.960371 Ag\n0.207531 0.832097 0.039629 Ag\n0.792469 0.832097 0.624566 Ag\n0.877348 0.709878 0.167470 Ag\n0.122652 0.290122 0.832530 Ag\n0.457592 0.290122 0.167470 Ag\n0.542408 0.709878 0.832530 Ag\n0.666687 0.965859 0.299172 Ag\n0.333313 0.632486 0.299172 Ag\n0.333313 0.034141 0.700828 Ag\n0.666687 0.367514 0.700828 Ag\n0.168719 0.168719 0.000000 Ag\n0.831281 0.831281 0.000000 Ag\n0.500000 0.689110 0.189110 Ag\n0.500000 0.310890 0.810890 Ag\n0.000000 0.500000 0.500000 Ag\n",
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"elements": [
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"volume": 1482.2479901916593,
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"formula_full": "Mg54 Ag17",
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{
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"structure_string": "Co12 S8 O48\n1.0\n7.051598 0.000000 0.000000\n0.000000 9.613252 0.000000\n0.000000 0.000000 12.704058\nCo S O\n12 8 48\ndirect\n0.050042 0.027369 0.634495 Co\n0.949958 0.972631 0.134495 Co\n0.050042 0.472631 0.365505 Co\n0.949958 0.527369 0.865505 Co\n0.949958 0.972631 0.365505 Co\n0.050042 0.027369 0.865505 Co\n0.949958 0.527369 0.634495 Co\n0.050042 0.472631 0.134495 Co\n0.722318 0.248846 0.750000 Co\n0.277682 0.751154 0.250000 Co\n0.722318 0.251154 0.250000 Co\n0.277682 0.748846 0.750000 Co\n0.798540 0.250000 0.500000 S\n0.201460 0.750000 0.000000 S\n0.201460 0.750000 0.500000 S\n0.798540 0.250000 0.000000 S\n0.304139 0.427983 0.750000 S\n0.695861 0.572017 0.250000 S\n0.304139 0.072017 0.250000 S\n0.695861 0.927983 0.750000 S\n0.920320 0.379420 0.499198 O\n0.079680 0.620580 0.999198 O\n0.920320 0.120580 0.500802 O\n0.079680 0.879420 0.000802 O\n0.079680 0.620580 0.500802 O\n0.920320 0.379420 0.000802 O\n0.079680 0.879420 0.499198 O\n0.920320 0.120580 0.999198 O\n0.677961 0.254374 0.594041 O\n0.322039 0.745626 0.094041 O\n0.677961 0.245626 0.405959 O\n0.322039 0.754374 0.905959 O\n0.322039 0.745626 0.405959 O\n0.677961 0.254374 0.905959 O\n0.322039 0.754374 0.594041 O\n0.677961 0.245626 0.094041 O\n0.182089 0.418794 0.652796 O\n0.817911 0.581206 0.152796 O\n0.182089 0.081206 0.347204 O\n0.817911 0.918794 0.847204 O\n0.817911 0.581206 0.347204 O\n0.182089 0.418794 0.847204 O\n0.817911 0.918794 0.652796 O\n0.182089 0.081206 0.152796 O\n0.436129 0.312390 0.750000 O\n0.563871 0.687610 0.250000 O\n0.436129 0.187610 0.250000 O\n0.563871 0.812390 0.750000 O\n0.591647 0.063730 0.750000 O\n0.408353 0.936270 0.250000 O\n0.591647 0.436270 0.250000 O\n0.408353 0.563730 0.750000 O\n0.247503 0.104727 0.605993 O\n0.752497 0.895273 0.105993 O\n0.247503 0.395273 0.394007 O\n0.752497 0.604727 0.894007 O\n0.752497 0.895273 0.394007 O\n0.247503 0.104727 0.894007 O\n0.752497 0.604727 0.605993 O\n0.247503 0.395273 0.105993 O\n0.839035 0.420459 0.750000 O\n0.160965 0.579541 0.250000 O\n0.839035 0.079541 0.250000 O\n0.160965 0.920459 0.750000 O\n0.964349 0.144692 0.750000 O\n0.035651 0.855308 0.250000 O\n0.964349 0.355308 0.250000 O\n0.035651 0.644692 0.750000 O\n",
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