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{
"id": "mp-763023",
"created_at": "2022-09-04T14:47:59.471618Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.740521 0.000000 0.000000\n0.021680 6.071843 0.000000\n0.379159 0.032659 9.454849\nFe O F\n8 10 6\ndirect\n0.039202 0.001655 0.991356 Fe\n0.007091 0.497719 0.007075 Fe\n0.974989 0.001616 0.483358 Fe\n0.941225 0.498180 0.497969 Fe\n0.494312 0.250196 0.246194 Fe\n0.517874 0.751051 0.262069 Fe\n0.490512 0.249413 0.745178 Fe\n0.544513 0.749556 0.767667 Fe\n0.782572 0.252578 0.399819 O\n0.788431 0.749090 0.404285 O\n0.841900 0.750010 0.911400 O\n0.698810 0.501885 0.154731 O\n0.688306 0.004893 0.652555 O\n0.674425 0.495957 0.657436 O\n0.302146 0.001778 0.342275 O\n0.325771 0.000885 0.843890 O\n0.317127 0.496886 0.851498 O\n0.200140 0.249396 0.092707 O\n0.812641 0.246968 0.901246 F\n0.713646 0.998244 0.146534 F\n0.282281 0.500508 0.349528 F\n0.168618 0.744753 0.590445 F\n0.216441 0.752347 0.105623 F\n0.177029 0.254437 0.595161 F\n",
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"energy": -172.72308082,
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{
"id": "mp-1209440",
"created_at": "2022-09-04T14:47:59.474989Z",
"structure_string": "Sc4 Ge19 Rh6\n1.0\n-5.103523 -5.103523 5.103523\n-5.103523 5.103523 -5.103523\n5.103523 -5.103523 -5.103523\nSc Ge Rh\n4 19 6\ndirect\n0.647289 0.647289 0.647289 Sc\n0.352711 0.000000 0.000000 Sc\n0.000000 0.352711 0.000000 Sc\n0.000000 0.000000 0.352711 Sc\n0.700028 0.700028 0.000000 Ge\n0.299972 0.299972 0.000000 Ge\n0.700028 0.000000 0.700028 Ge\n0.299972 0.000000 0.299972 Ge\n0.000000 0.700028 0.700028 Ge\n0.000000 0.299972 0.299972 Ge\n0.000000 0.000000 0.000000 Ge\n0.331874 0.553987 0.333661 Ge\n0.668126 0.001787 0.222114 Ge\n0.779674 0.446013 0.777886 Ge\n0.553987 0.333661 0.331874 Ge\n0.220326 0.998213 0.666339 Ge\n0.001787 0.222114 0.668126 Ge\n0.446013 0.777886 0.779674 Ge\n0.998213 0.666339 0.220326 Ge\n0.333661 0.331874 0.553987 Ge\n0.777886 0.779674 0.446013 Ge\n0.666339 0.220326 0.998213 Ge\n0.222114 0.668126 0.001787 Ge\n0.357509 0.857509 0.500000 Rh\n0.642491 0.142491 0.500000 Rh\n0.857509 0.500000 0.357509 Rh\n0.142491 0.500000 0.642491 Rh\n0.500000 0.357509 0.857509 Rh\n0.500000 0.642491 0.142491 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sc",
"density": 6.800180119512723,
"density_atomic": 0.05454158788672614,
"volume": 531.7043585204781,
"volume_molar": 11.04137410246836,
"formula_full": "Sc4 Ge19 Rh6",
"formula_reduced": "Sc4Ge19Rh6",
"formula_anonymous": "A4B6C19",
"energy": -161.78052866,
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"energy_uncorrected": -161.78052866,
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"updated_at": "2021-11-28T01:38:28.244000Z",
"spacegroup": 197
},
{
"id": "mp-775205",
"created_at": "2022-09-04T14:47:59.501723Z",
"structure_string": "Li12 Mn4 P8 H4 O32\n1.0\n-2.276739 6.193602 4.668286\n-2.140372 -6.384862 4.573279\n8.016228 -0.126265 4.925001\nLi Mn P H O\n12 4 8 4 32\ndirect\n0.250275 0.750133 0.999923 Li\n0.750253 0.250136 0.999905 Li\n0.500169 0.000034 0.499868 Li\n0.000359 0.500172 0.499861 Li\n0.628835 0.869205 0.123378 Li\n0.128798 0.369120 0.123281 Li\n0.878876 0.119181 0.623270 Li\n0.378769 0.619179 0.623389 Li\n0.121202 0.880587 0.376737 Li\n0.621194 0.380650 0.376653 Li\n0.371141 0.130590 0.876820 Li\n0.871242 0.630567 0.876704 Li\n0.499950 0.500171 0.000003 Mn\n0.749915 0.750111 0.500224 Mn\n0.999947 0.000159 0.999995 Mn\n0.250018 0.250151 0.500029 Mn\n0.355214 0.105732 0.181259 P\n0.855163 0.605696 0.181329 P\n0.605119 0.355661 0.681363 P\n0.105221 0.855705 0.681292 P\n0.394639 0.644341 0.318861 P\n0.894667 0.144328 0.318856 P\n0.644694 0.894344 0.818829 P\n0.144603 0.394388 0.818805 P\n0.124545 0.624753 0.249465 H\n0.624685 0.124835 0.249648 H\n0.374717 0.874849 0.749644 H\n0.874430 0.374713 0.749388 H\n0.342315 0.285210 0.125677 O\n0.842331 0.785163 0.125700 O\n0.592302 0.535139 0.625741 O\n0.092355 0.035179 0.625687 O\n0.407862 0.464869 0.374352 O\n0.907814 0.964858 0.374376 O\n0.657849 0.714876 0.874352 O\n0.157819 0.214916 0.874343 O\n0.544999 0.085471 0.148637 O\n0.044991 0.585434 0.148681 O\n0.794965 0.335428 0.648712 O\n0.295000 0.835479 0.648637 O\n0.205086 0.664533 0.351566 O\n0.705054 0.164496 0.351537 O\n0.455099 0.914519 0.851525 O\n0.955075 0.414521 0.851594 O\n0.237701 0.974127 0.102066 O\n0.737598 0.474099 0.102203 O\n0.487633 0.224066 0.602185 O\n0.987609 0.724053 0.602212 O\n0.512528 0.775987 0.397826 O\n0.012480 0.275996 0.397839 O\n0.762570 0.026033 0.897744 O\n0.262574 0.526067 0.897690 O\n0.433498 0.676169 0.153869 O\n0.933456 0.176045 0.153863 O\n0.683468 0.926107 0.653831 O\n0.183436 0.426100 0.653793 O\n0.316437 0.073869 0.346193 O\n0.816500 0.573920 0.346260 O\n0.566440 0.323869 0.846295 O\n0.066516 0.823914 0.846235 O\n",
"nsites": 60,
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"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.938738094567583,
"density_atomic": 0.09953159462738127,
"volume": 602.8236584033782,
"volume_molar": 6.050481540605501,
"formula_full": "Li12 Mn4 P8 H4 O32",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -425.57891191,
"energy_per_atom": -7.092981865166666,
"energy_above_hull": null,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.887000Z",
"spacegroup": 2
},
{
"id": "mp-26060",
"created_at": "2022-09-04T14:47:59.773758Z",
"structure_string": "Mn9 P12 O48\n1.0\n12.849297 0.167646 1.062920\n-0.210232 7.489300 -0.132357\n-0.032404 0.106610 8.781686\nMn P O\n9 12 48\ndirect\n0.838371 0.508585 0.676020 Mn\n0.821141 0.368350 0.268554 Mn\n0.831006 0.981035 0.159224 Mn\n0.507693 0.852578 0.902536 Mn\n0.492597 0.004907 0.489451 Mn\n0.503563 0.469076 0.007134 Mn\n0.171633 0.995407 0.844976 Mn\n0.158576 0.148333 0.430925 Mn\n0.164842 0.531445 0.326612 Mn\n0.277397 0.809467 0.534586 P\n0.390751 0.312637 0.313253 P\n0.387993 0.191607 0.800144 P\n0.276030 0.689255 0.021311 P\n0.608486 0.789380 0.197267 P\n0.616043 0.663870 0.685379 P\n0.718033 0.166409 0.484942 P\n0.724745 0.293204 0.969763 P\n0.945063 0.704707 0.365579 P\n0.056957 0.213916 0.136676 P\n0.944640 0.821234 0.852123 P\n0.053810 0.339333 0.649683 P\n0.921153 0.861008 0.027221 O\n0.934077 0.318137 0.663845 O\n0.933717 0.202050 0.167905 O\n0.922694 0.645662 0.532466 O\n0.911427 0.957823 0.741621 O\n0.898846 0.626959 0.834614 O\n0.902089 0.566814 0.255307 O\n0.899625 0.888627 0.331502 O\n0.765179 0.102433 0.995057 O\n0.066104 0.712851 0.331611 O\n0.066624 0.822095 0.828800 O\n0.098159 0.404804 0.163088 O\n0.081039 0.365443 0.462996 O\n0.101618 0.084577 0.253349 O\n0.100949 0.469689 0.748412 O\n0.081284 0.141218 0.974492 O\n0.107381 0.142245 0.643088 O\n0.409426 0.139958 0.630593 O\n0.232223 0.948327 0.428565 O\n0.227742 0.626556 0.498806 O\n0.260817 0.653542 0.197812 O\n0.255941 0.861762 0.703996 O\n0.241220 0.547374 0.919313 O\n0.262777 0.307466 0.340393 O\n0.268946 0.189436 0.837741 O\n0.407491 0.348250 0.136836 O\n0.396513 0.810601 0.498279 O\n0.403757 0.694730 0.992012 O\n0.425666 0.453218 0.416421 O\n0.759148 0.033257 0.585920 O\n0.430297 0.116665 0.330280 O\n0.438572 0.373870 0.835739 O\n0.433540 0.051842 0.905083 O\n0.561770 0.917532 0.081255 O\n0.567807 0.597123 0.171551 O\n0.559654 0.858884 0.691178 O\n0.582156 0.861278 0.359966 O\n0.572331 0.533056 0.582935 O\n0.585948 0.635968 0.870557 O\n0.598495 0.182488 0.498517 O\n0.602772 0.289374 0.999684 O\n0.729720 0.796162 0.168878 O\n0.735508 0.687333 0.672055 O\n0.748642 0.141954 0.300035 O\n0.771034 0.425739 0.082384 O\n0.748449 0.361105 0.804872 O\n0.773221 0.363631 0.485494 O\n0.234188 0.883777 0.004316 O\n",
"nsites": 69,
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"elements": [
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"P",
"O"
],
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"density": 3.208160810761264,
"density_atomic": 0.08157889626387368,
"volume": 845.8069814626297,
"volume_molar": 7.381983620519807,
"formula_full": "Mn9 P12 O48",
"formula_reduced": "Mn3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -535.16404484,
"energy_per_atom": -7.756000649855072,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:31.358000Z",
"spacegroup": 1
},
{
"id": "mp-1310376",
"created_at": "2022-09-04T14:47:59.799553Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n5.111498 -0.084017 0.005773\n-1.715542 4.837301 5.760063\n1.725906 -4.772253 5.712324\nLi Mn Co O\n10 4 2 16\ndirect\n0.500024 0.124882 0.125000 Li\n0.499064 0.624367 0.625805 Li\n0.497057 0.374104 0.374122 Li\n0.502321 0.875420 0.875949 Li\n0.999784 0.373679 0.875361 Li\n0.000299 0.876747 0.374481 Li\n0.498193 0.256023 0.749259 Li\n0.495163 0.761229 0.249569 Li\n0.504647 0.489668 0.999636 Li\n0.503373 0.993276 0.501585 Li\n0.002616 0.749982 0.748509 Mn\n0.008154 0.000338 0.001134 Mn\n0.997046 0.501177 0.501272 Mn\n0.992032 0.249013 0.248286 Mn\n0.999456 0.624723 0.125408 Co\n0.000776 0.125705 0.624867 Co\n0.232087 0.234858 0.014972 O\n0.233270 0.733443 0.514862 O\n0.766560 0.516971 0.735707 O\n0.768158 0.014525 0.234648 O\n0.224956 0.489909 0.256835 O\n0.238801 0.984895 0.761082 O\n0.774024 0.759396 0.993298 O\n0.762889 0.265757 0.488114 O\n0.227033 0.880427 0.117631 O\n0.211110 0.371708 0.615344 O\n0.218423 0.631311 0.877994 O\n0.206785 0.133857 0.382365 O\n0.780829 0.618739 0.372073 O\n0.793545 0.115973 0.867552 O\n0.773042 0.369164 0.132393 O\n0.788483 0.878736 0.634887 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.11424904311587344,
"volume": 280.0898732039709,
"volume_molar": 5.2710645058902035,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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"updated_at": "2021-11-28T01:38:29.827000Z",
"spacegroup": 2
},
{
"id": "mp-1226493",
"created_at": "2022-09-04T14:47:59.799846Z",
"structure_string": "Ce1 Zn2 Fe1\n1.0\n3.682788 0.000000 0.000000\n0.000000 3.682788 0.000000\n0.000000 0.000000 5.035553\nCe Zn Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Fe\n",
"nsites": 4,
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"volume": 68.29684002445451,
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"formula_full": "Ce1 Zn2 Fe1",
"formula_reduced": "CeZn2Fe",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.570000Z",
"spacegroup": 123
},
{
"id": "mp-1016628",
"created_at": "2022-09-04T14:47:59.807521Z",
"structure_string": "Mg12 Mo2 W2\n1.0\n4.904827 0.000000 0.000000\n0.000000 5.717277 0.000000\n0.000000 0.000000 10.851788\nMg Mo W\n12 2 2\ndirect\n0.500000 0.250050 0.423142 Mg\n0.500000 0.749950 0.423142 Mg\n0.000000 0.749707 0.086583 Mg\n0.000000 0.250293 0.086583 Mg\n0.000000 0.000000 0.316857 Mg\n0.000000 0.500000 0.316844 Mg\n0.500000 0.750050 0.923142 Mg\n0.500000 0.249950 0.923142 Mg\n0.000000 0.249707 0.586583 Mg\n0.000000 0.750293 0.586583 Mg\n0.000000 0.500000 0.816857 Mg\n0.000000 0.000000 0.816844 Mg\n0.500000 0.000000 0.173755 Mo\n0.500000 0.500000 0.673755 Mo\n0.500000 0.500000 0.173089 W\n0.500000 0.000000 0.673089 W\n",
"nsites": 16,
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],
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"density": 4.644903415017492,
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"formula_full": "Mg12 Mo2 W2",
"formula_reduced": "Mg6MoW",
"formula_anonymous": "ABC6",
"energy": -60.52356558,
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"spacegroup": 38
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{
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