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{
"id": "mp-626406",
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"structure_string": "Fe16 H20 O34\n1.0\n10.847636 0.117024 -0.336674\n0.059277 5.916232 -0.032330\n0.170387 -0.059599 10.850945\nFe H O\n16 20 34\ndirect\n0.331500 0.014943 0.077066 Fe\n0.148311 0.035570 0.630227 Fe\n0.838837 0.288739 0.587824 Fe\n0.712534 0.232893 0.073852 Fe\n0.688526 0.994765 0.796917 Fe\n0.884519 0.995655 0.248168 Fe\n0.153487 0.265787 0.340970 Fe\n0.337470 0.274465 0.789998 Fe\n0.331386 0.485658 0.074160 Fe\n0.141181 0.537158 0.627596 Fe\n0.810071 0.789718 0.527252 Fe\n0.888435 0.694672 0.955376 Fe\n0.683848 0.467841 0.804746 Fe\n0.873035 0.503938 0.258558 Fe\n0.161486 0.773216 0.340220 Fe\n0.353780 0.774533 0.787260 Fe\n0.314643 0.076575 0.273697 H\n0.386805 0.040133 0.579165 H\n0.540372 0.221611 0.899940 H\n0.733238 0.263658 0.363322 H\n0.635902 0.120432 0.582240 H\n0.979416 0.029467 0.482145 H\n0.667193 0.890049 0.207340 H\n0.509856 0.253279 0.181910 H\n0.085478 0.321736 0.827608 H\n0.312577 0.494901 0.277618 H\n0.383041 0.525333 0.579188 H\n0.553465 0.742361 0.906631 H\n0.747255 0.624253 0.672565 H\n0.981134 0.529076 0.474722 H\n0.134725 0.761067 0.076797 H\n0.526809 0.722465 0.125772 H\n0.097637 0.853691 0.831066 H\n0.006313 0.379039 0.017839 H\n0.989465 0.073139 0.958712 H\n0.703799 0.601404 0.132154 H\n0.281581 0.036112 0.353992 O\n0.040478 0.027158 0.321098 O\n0.350739 0.030226 0.660412 O\n0.345286 0.021995 0.901505 O\n0.792929 0.233709 0.765336 O\n0.558150 0.236391 0.811522 O\n0.898432 0.249761 0.154129 O\n0.817258 0.295911 0.391335 O\n0.675649 0.981093 0.611092 O\n0.942727 0.019006 0.565464 O\n0.701809 0.040120 0.216567 O\n0.710982 0.010887 0.963394 O\n0.234216 0.257192 0.155157 O\n0.478152 0.244694 0.097342 O\n0.143044 0.287466 0.755393 O\n0.147785 0.268877 0.514935 O\n0.273522 0.505320 0.358022 O\n0.036454 0.502862 0.321544 O\n0.340894 0.524555 0.657736 O\n0.342264 0.524863 0.900031 O\n0.794037 0.726098 0.794828 O\n0.562655 0.739845 0.816975 O\n0.894956 0.719053 0.135228 O\n0.835470 0.762958 0.359959 O\n0.704875 0.530992 0.603953 O\n0.954110 0.545741 0.562575 O\n0.709787 0.470974 0.969015 O\n0.211260 0.755886 0.126467 O\n0.437999 0.743361 0.131834 O\n0.151165 0.806367 0.755385 O\n0.159305 0.801150 0.518602 O\n0.998345 0.438822 0.933945 O\n0.012939 0.917926 0.934767 O\n0.700187 0.488752 0.197825 O\n",
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"formula_full": "Fe16 H20 O34",
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"energy": -460.92330658,
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"spacegroup": 1
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{
"id": "mp-1228748",
"created_at": "2022-09-04T14:39:58.401857Z",
"structure_string": "Al4 Cr1 S8\n1.0\n0.000000 4.946859 4.946859\n4.946859 0.000000 4.946859\n4.946859 4.946859 0.000000\nAl Cr S\n4 1 8\ndirect\n0.581607 0.139464 0.139464 Al\n0.139464 0.581607 0.139464 Al\n0.139464 0.139464 0.581607 Al\n0.139464 0.139464 0.139464 Al\n0.750000 0.750000 0.750000 Cr\n0.363517 0.878828 0.878828 S\n0.878828 0.363517 0.878828 S\n0.878828 0.878828 0.363517 S\n0.878828 0.878828 0.878828 S\n0.879118 0.373627 0.373627 S\n0.373627 0.879118 0.373627 S\n0.373627 0.373627 0.879118 S\n0.373627 0.373627 0.373627 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Cr-S",
"density": 2.8561781670547544,
"density_atomic": 0.05369387668136339,
"volume": 242.1132688396882,
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"formula_full": "Al4 Cr1 S8",
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{
"id": "mp-1228036",
"created_at": "2022-09-04T14:40:05.149884Z",
"structure_string": "Ba4 Ga1 Sn3\n1.0\n4.723158 0.000000 0.000000\n0.000000 5.290940 0.000000\n0.000000 0.000000 12.738754\nBa Ga Sn\n4 1 3\ndirect\n0.000000 0.000000 0.362309 Ba\n0.000000 0.500000 0.863170 Ba\n0.500000 0.500000 0.135925 Ba\n0.500000 0.000000 0.637150 Ba\n0.000000 0.000000 0.069122 Ga\n0.000000 0.500000 0.571870 Sn\n0.500000 0.500000 0.427800 Sn\n0.500000 0.000000 0.932654 Sn\n",
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{
"id": "mp-1211036",
"created_at": "2022-09-04T14:39:58.386930Z",
"structure_string": "Lu8 B24 Rh4\n1.0\n3.596542 0.000000 0.000000\n0.000000 9.074258 0.000000\n0.000000 0.000000 11.390068\nLu B Rh\n8 24 4\ndirect\n0.500000 0.321634 0.413295 Lu\n0.500000 0.678366 0.586705 Lu\n0.500000 0.178366 0.913295 Lu\n0.500000 0.821634 0.086705 Lu\n0.500000 0.444911 0.125952 Lu\n0.500000 0.555089 0.874048 Lu\n0.500000 0.055089 0.625952 Lu\n0.500000 0.944911 0.374048 Lu\n0.000000 0.108876 0.470043 B\n0.000000 0.891124 0.529957 B\n0.000000 0.391124 0.970043 B\n0.000000 0.608876 0.029957 B\n0.000000 0.133794 0.316057 B\n0.000000 0.866206 0.683943 B\n0.000000 0.366206 0.816057 B\n0.000000 0.633794 0.183943 B\n0.000000 0.053359 0.065499 B\n0.000000 0.946641 0.934501 B\n0.000000 0.446641 0.565499 B\n0.000000 0.553359 0.434501 B\n0.000000 0.482440 0.287919 B\n0.000000 0.517560 0.712081 B\n0.000000 0.017560 0.787919 B\n0.000000 0.982440 0.212081 B\n0.000000 0.251032 0.079095 B\n0.000000 0.748968 0.920905 B\n0.000000 0.248968 0.579095 B\n0.000000 0.751032 0.420905 B\n0.000000 0.295825 0.235533 B\n0.000000 0.704175 0.764467 B\n0.000000 0.204175 0.735533 B\n0.000000 0.795825 0.264467 B\n0.500000 0.140435 0.178880 Rh\n0.500000 0.859565 0.821120 Rh\n0.500000 0.359565 0.678880 Rh\n0.500000 0.640435 0.321120 Rh\n",
"nsites": 36,
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"elements": [
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"density": 9.250586989747166,
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"volume": 371.7256899249731,
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"formula_full": "Lu8 B24 Rh4",
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"energy": -250.65124985,
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{
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"created_at": "2022-09-04T14:39:58.449596Z",
"structure_string": "Pr4 Al2 Ge12\n1.0\n4.412615 4.222511 0.000000\n-4.412615 4.222511 0.000000\n0.000000 2.150200 10.587237\nPr Al Ge\n4 2 12\ndirect\n0.837515 0.333785 0.663001 Pr\n0.333785 0.837515 0.663001 Pr\n0.162485 0.666215 0.336999 Pr\n0.666215 0.162485 0.336999 Pr\n0.799688 0.799688 0.804808 Al\n0.200312 0.200312 0.195192 Al\n0.146689 0.146689 0.436491 Ge\n0.853311 0.853311 0.563509 Ge\n0.360459 0.360459 0.581166 Ge\n0.639541 0.639541 0.418834 Ge\n0.065393 0.492442 0.885657 Ge\n0.492442 0.065393 0.885657 Ge\n0.934607 0.507558 0.114343 Ge\n0.507558 0.934607 0.114343 Ge\n0.069025 0.069025 0.886032 Ge\n0.930975 0.930975 0.113968 Ge\n0.488581 0.488581 0.885677 Ge\n0.511419 0.511419 0.114323 Ge\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.268218885834623,
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"volume": 394.5294774945234,
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"formula_full": "Pr4 Al2 Ge12",
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"spacegroup": 12
},
{
"id": "mp-1173904",
"created_at": "2022-09-04T14:39:58.471613Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.971325 0.000000 0.000000\n-1.485662 2.563660 0.221865\n0.000000 0.034999 19.492309\nLi Mn Co O\n4 2 2 8\ndirect\n0.876143 0.752285 0.371572 Li\n0.125000 0.250000 0.625000 Li\n0.373857 0.747715 0.878428 Li\n0.625000 0.250000 0.125000 Li\n0.500160 0.000319 0.499521 Mn\n0.749840 0.499681 0.750479 Mn\n0.999845 0.999691 0.000464 Co\n0.250155 0.500309 0.249536 Co\n0.814151 0.628301 0.557548 O\n0.064099 0.128197 0.807704 O\n0.314837 0.629674 0.055489 O\n0.564866 0.129733 0.305401 O\n0.935163 0.870326 0.194511 O\n0.185901 0.371803 0.442296 O\n0.435849 0.871699 0.692452 O\n0.685134 0.370267 0.944599 O\n",
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{
"id": "mp-1017245",
"created_at": "2022-09-04T14:39:58.516042Z",
"structure_string": "Na2 Mg12 Sb2\n1.0\n5.173061 0.000000 0.000000\n0.000000 6.571868 0.000000\n0.000000 0.000000 11.266012\nNa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.333648 Na\n0.000000 0.000000 0.833648 Na\n0.000000 0.247451 0.081192 Mg\n0.000000 0.752549 0.081192 Mg\n0.000000 0.500000 0.835508 Mg\n0.500000 0.253578 0.917410 Mg\n0.500000 0.746422 0.917410 Mg\n0.500000 0.500000 0.667097 Mg\n0.000000 0.747451 0.581192 Mg\n0.000000 0.252549 0.581192 Mg\n0.000000 0.000000 0.335508 Mg\n0.500000 0.753578 0.417410 Mg\n0.500000 0.246422 0.417410 Mg\n0.500000 0.000000 0.167097 Mg\n0.500000 0.500000 0.166545 Sb\n0.500000 0.000000 0.666545 Sb\n",
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{
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"structure_string": "Cu2 Pb2 S2 O12\n1.0\n6.129029 0.000000 0.000000\n0.000000 4.498191 0.000000\n0.000000 1.452262 9.840023\nCu Pb S O\n2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.148333 0.851338 Pb\n0.750000 0.851667 0.148662 Pb\n0.250000 0.017439 0.187934 S\n0.750000 0.982561 0.812066 S\n0.250000 0.834413 0.071076 O\n0.750000 0.165587 0.928924 O\n0.250000 0.814291 0.317452 O\n0.750000 0.185709 0.682548 O\n0.451112 0.209991 0.172529 O\n0.951112 0.790009 0.827471 O\n0.548888 0.790009 0.827471 O\n0.048888 0.209991 0.172529 O\n0.250000 0.579732 0.607201 O\n0.750000 0.420268 0.392799 O\n0.250000 0.264063 0.569853 O\n0.750000 0.735937 0.430147 O\n",
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{
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{
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"structure_string": "Cs6 Si2 Ni1 O8\n1.0\n6.998780 0.000000 0.000000\n2.528101 6.700466 0.000000\n0.207802 0.301240 8.089428\nCs Si Ni O\n6 2 1 8\ndirect\n0.201949 0.702468 0.010880 Cs\n0.720850 0.209341 0.477814 Cs\n0.798051 0.297532 0.989120 Cs\n0.659751 0.830508 0.167292 Cs\n0.340249 0.169492 0.832708 Cs\n0.279150 0.790659 0.522186 Cs\n0.778852 0.736504 0.722418 Si\n0.221148 0.263496 0.277582 Si\n0.000000 0.500000 0.500000 Ni\n0.008323 0.470037 0.264033 O\n0.766090 0.743692 0.513982 O\n0.991677 0.529963 0.735967 O\n0.420990 0.296903 0.188384 O\n0.815755 0.933060 0.792532 O\n0.233910 0.256308 0.486018 O\n0.579010 0.703097 0.811616 O\n0.184245 0.066940 0.207468 O\n",
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"volume_molar": 13.43838703204285,
"formula_full": "Cs6 Si2 Ni1 O8",
"formula_reduced": "Cs6Si2NiO8",
"formula_anonymous": "AB2C6D8",
"energy": -99.54354263,
"energy_per_atom": -5.855502507647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.50654263,
"band_gap": 3.087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.534000Z",
"spacegroup": 2
},
{
"id": "mp-680674",
"created_at": "2022-09-04T14:39:58.594285Z",
"structure_string": "Cs6 Bi4 Br18\n1.0\n4.103014 7.082794 0.000000\n-4.103014 7.082794 0.000000\n0.000000 0.291485 20.251473\nCs Bi Br\n6 4 18\ndirect\n0.673755 0.657125 0.167707 Cs\n0.000000 0.000000 0.000000 Cs\n0.342875 0.326245 0.332293 Cs\n0.000000 0.000000 0.500000 Cs\n0.657125 0.673755 0.667707 Cs\n0.326245 0.342875 0.832293 Cs\n0.673777 0.663152 0.407174 Bi\n0.336848 0.326223 0.092826 Bi\n0.663152 0.673777 0.907174 Bi\n0.326223 0.336848 0.592826 Bi\n0.163829 0.665814 0.664245 Br\n0.823204 0.349115 0.833541 Br\n0.000000 0.500000 0.500000 Br\n0.665814 0.163829 0.164245 Br\n0.149688 0.189247 0.669786 Br\n0.810753 0.850312 0.830214 Br\n0.000000 0.500000 0.000000 Br\n0.850312 0.810753 0.330214 Br\n0.334186 0.836171 0.835755 Br\n0.836171 0.334186 0.335755 Br\n0.500000 0.500000 0.000000 Br\n0.349115 0.823204 0.333541 Br\n0.650885 0.176796 0.666459 Br\n0.176796 0.650885 0.166459 Br\n0.500000 0.000000 0.000000 Br\n0.189247 0.149688 0.169786 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs",
"density": 4.333344872113762,
"density_atomic": 0.0237883220176378,
"volume": 1177.0481322406624,
"volume_molar": 25.315534048744155,
"formula_full": "Cs6 Bi4 Br18",
"formula_reduced": "Cs3Bi2Br9",
"formula_anonymous": "A2B3C9",
"energy": -95.3518152,
"energy_per_atom": -3.4054219714285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.7398152,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.885000Z",
"spacegroup": 15
},
{
"id": "mp-640345",
"created_at": "2022-09-04T14:39:58.398379Z",
"structure_string": "Cs2 Mn1 Fe1 C6 N6\n1.0\n0.000000 5.035449 5.035449\n5.035449 0.000000 5.035449\n5.035449 5.035449 0.000000\nCs Mn Fe C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.812204 0.187796 0.187796 C\n0.812204 0.187796 0.812204 C\n0.812204 0.812204 0.187796 C\n0.187796 0.187796 0.812204 C\n0.187796 0.812204 0.187796 C\n0.187796 0.812204 0.812204 C\n0.305174 0.694826 0.694826 N\n0.305174 0.305174 0.694826 N\n0.694826 0.305174 0.305174 N\n0.694826 0.305174 0.694826 N\n0.694826 0.694826 0.305174 N\n0.305174 0.694826 0.305174 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Mn-N",
"density": 3.4640635222101372,
"density_atomic": 0.06265783458584648,
"volume": 255.3551380406972,
"volume_molar": 9.611153656689433,
"formula_full": "Cs2 Mn1 Fe1 C6 N6",
"formula_reduced": "Cs2MnFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -129.23634978,
"energy_per_atom": -8.07727186125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.07034978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9990293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.755000Z",
"spacegroup": 225
}
]
}