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{
"id": "mp-757342",
"created_at": "2022-09-04T14:48:30.904837Z",
"structure_string": "Li6 Cr6 P6 O24\n1.0\n5.144542 -7.024200 0.000000\n5.144542 7.024200 0.000000\n-4.446084 0.000000 7.485855\nLi Cr P O\n6 6 6 24\ndirect\n0.927204 0.146603 0.333949 Li\n0.854351 0.617101 0.449370 Li\n0.617101 0.449370 0.854351 Li\n0.146603 0.333949 0.927204 Li\n0.449370 0.854351 0.617101 Li\n0.333949 0.927204 0.146603 Li\n0.769728 0.184332 0.952514 Cr\n0.658115 0.263288 0.496821 Cr\n0.952514 0.769728 0.184332 Cr\n0.496821 0.658115 0.263288 Cr\n0.263288 0.496821 0.658115 Cr\n0.184332 0.952514 0.769728 Cr\n0.825183 0.004305 0.597285 P\n0.510718 0.298435 0.113686 P\n0.298435 0.113687 0.510718 P\n0.597285 0.825183 0.004305 P\n0.113686 0.510718 0.298435 P\n0.004305 0.597285 0.825183 P\n0.735810 0.021321 0.079542 O\n0.808662 0.123671 0.497012 O\n0.704923 0.006840 0.698107 O\n0.020489 0.637718 0.328372 O\n0.808746 0.458972 0.759889 O\n0.637718 0.328372 0.020489 O\n0.398325 0.071481 0.393234 O\n0.629045 0.387071 0.320360 O\n0.389986 0.097314 0.042438 O\n0.097314 0.042438 0.389986 O\n0.387071 0.320360 0.629045 O\n0.698107 0.704923 0.006840 O\n0.393234 0.398325 0.071481 O\n0.759889 0.808746 0.458972 O\n0.021321 0.079542 0.735810 O\n0.458972 0.759889 0.808746 O\n0.071481 0.393234 0.398325 O\n0.497012 0.808662 0.123671 O\n0.042438 0.389986 0.097314 O\n0.320360 0.629045 0.387071 O\n0.123671 0.497012 0.808662 O\n0.079542 0.735810 0.021321 O\n0.328372 0.020489 0.637718 O\n0.006840 0.698107 0.704923 O\n",
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"formula_full": "Li6 Cr6 P6 O24",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:39:53.241000Z",
"spacegroup": 146
},
{
"id": "mp-770523",
"created_at": "2022-09-04T14:42:03.646388Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n2.971203 5.149459 0.000000\n-2.971203 5.149459 0.000000\n0.000000 0.123225 9.448912\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.667862 0.667862 0.099776 Li\n0.999173 0.999173 0.008702 Li\n0.999558 0.999558 0.507324 Li\n0.333750 0.333750 0.602528 Li\n0.666232 0.666232 0.505684 V\n0.330967 0.330967 0.003585 V\n0.344140 0.828487 0.785788 Cr\n0.828487 0.344140 0.785788 Cr\n0.172728 0.172728 0.286850 Cr\n0.827258 0.827258 0.779544 Fe\n0.176616 0.653687 0.281140 Fe\n0.653687 0.176616 0.281140 Fe\n0.349673 0.826863 0.409844 O\n0.523150 0.523150 0.657632 O\n0.669304 0.669304 0.894356 O\n0.999286 0.999286 0.696164 O\n0.999570 0.999570 0.198517 O\n0.826863 0.349673 0.409844 O\n0.517252 0.956939 0.652563 O\n0.956939 0.517252 0.652563 O\n0.173326 0.173326 0.906993 O\n0.823727 0.823727 0.413727 O\n0.045446 0.473959 0.153154 O\n0.473959 0.045446 0.153154 O\n0.335397 0.335397 0.395618 O\n0.177175 0.648670 0.910716 O\n0.480073 0.480073 0.148730 O\n0.648670 0.177175 0.910716 O\n",
"nsites": 28,
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"elements": [
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"V",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-V",
"density": 4.072752584696881,
"density_atomic": 0.09683944723909284,
"volume": 289.1383707598938,
"volume_molar": 6.218685599404102,
"formula_full": "Li4 V2 Cr3 Fe3 O16",
"formula_reduced": "Li4V2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -219.81021992,
"energy_per_atom": -7.850364997142857,
"energy_above_hull": null,
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"band_gap": 1.1795999999999998,
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"updated_at": "2021-11-28T01:35:32.754000Z",
"spacegroup": 8
},
{
"id": "mp-753814",
"created_at": "2022-09-04T14:44:09.664183Z",
"structure_string": "Li2 Mn6 O4 F12\n1.0\n5.202343 0.000000 0.000000\n-0.044687 6.986137 0.000000\n-0.125837 -1.405436 7.512060\nLi Mn O F\n2 6 4 12\ndirect\n0.780487 0.168177 0.842020 Li\n0.219513 0.831823 0.157980 Li\n0.718782 0.665613 0.821394 Mn\n0.245780 0.828947 0.670115 Mn\n0.735878 0.685993 0.317992 Mn\n0.264122 0.314007 0.682008 Mn\n0.754220 0.171053 0.329885 Mn\n0.281218 0.334387 0.178606 Mn\n0.408625 0.577863 0.695772 O\n0.892686 0.924852 0.308879 O\n0.107314 0.075148 0.691121 O\n0.591375 0.422137 0.304228 O\n0.579958 0.924786 0.817259 F\n0.043446 0.797806 0.906507 F\n0.903278 0.688983 0.564109 F\n0.910204 0.425397 0.803234 F\n0.430247 0.311403 0.920982 F\n0.409118 0.811055 0.433768 F\n0.590882 0.188945 0.566232 F\n0.569753 0.688597 0.079018 F\n0.089796 0.574603 0.196766 F\n0.096722 0.311017 0.435891 F\n0.956554 0.202194 0.093493 F\n0.420042 0.075214 0.182741 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.865109543287913,
"density_atomic": 0.08790551305616708,
"volume": 273.02041892031554,
"volume_molar": 6.850697471217948,
"formula_full": "Li2 Mn6 O4 F12",
"formula_reduced": "LiMn3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.03502829,
"energy_per_atom": -6.8347928454166675,
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"updated_at": "2021-11-28T01:36:31.533000Z",
"spacegroup": 2
},
{
"id": "mp-1196527",
"created_at": "2022-09-04T14:48:13.738612Z",
"structure_string": "Ge4 N12 F28\n1.0\n11.653980 0.000000 0.000000\n0.000000 5.941001 0.000000\n0.000000 1.030484 11.039782\nGe N F\n4 12 28\ndirect\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.264250 0.966705 0.783467 N\n0.764250 0.033295 0.716533 N\n0.735750 0.033295 0.216533 N\n0.235750 0.966705 0.283467 N\n0.271830 0.464942 0.509421 N\n0.771830 0.535058 0.990579 N\n0.728170 0.535058 0.490579 N\n0.228170 0.464942 0.009421 N\n0.495100 0.575778 0.751937 N\n0.995100 0.424222 0.748063 N\n0.504900 0.424222 0.248063 N\n0.004900 0.575778 0.251937 N\n0.262032 0.743557 0.772147 F\n0.762031 0.256443 0.727853 F\n0.737968 0.256443 0.227853 F\n0.237968 0.743557 0.272147 F\n0.352748 0.969194 0.529045 F\n0.852748 0.030806 0.970955 F\n0.647252 0.030806 0.470955 F\n0.147252 0.969194 0.029045 F\n0.881751 0.991616 0.682174 F\n0.381751 0.008384 0.817826 F\n0.118249 0.008384 0.317826 F\n0.618249 0.991616 0.182174 F\n0.097793 0.157947 0.577483 F\n0.597793 0.842053 0.922517 F\n0.902207 0.842053 0.422517 F\n0.402207 0.157947 0.077483 F\n0.444167 0.278524 0.326270 F\n0.944167 0.721476 0.173730 F\n0.555833 0.721476 0.673730 F\n0.055833 0.278524 0.826270 F\n0.930083 0.248620 0.443539 F\n0.430083 0.751380 0.056461 F\n0.069917 0.751380 0.556461 F\n0.569917 0.248620 0.943539 F\n0.505826 0.224504 0.591605 F\n0.005826 0.775496 0.908395 F\n0.494174 0.775496 0.408395 F\n0.994174 0.224504 0.091605 F\n",
"nsites": 44,
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"elements": [
"Ge",
"N",
"F"
],
"chemical_system": "F-Ge-N",
"density": 2.1520439670308056,
"density_atomic": 0.057564970309806916,
"volume": 764.3537339322495,
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"formula_full": "Ge4 N12 F28",
"formula_reduced": "GeN3F7",
"formula_anonymous": "AB3C7",
"energy": -195.30857212,
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"updated_at": "2021-11-28T01:40:05.533000Z",
"spacegroup": 14
},
{
"id": "mp-698710",
"created_at": "2022-09-04T14:46:36.263051Z",
"structure_string": "Sr4 La4 Mn7 Cu1 O24\n1.0\n4.730910 -0.006338 -2.721780\n-6.269413 17.846490 -10.911763\n0.047784 0.059691 5.551503\nSr La Mn Cu O\n4 4 7 1 24\ndirect\n0.246507 0.436442 0.497632 Sr\n0.248392 0.687874 0.500013 Sr\n0.753493 0.313558 0.502368 Sr\n0.751608 0.062126 0.499987 Sr\n0.258253 0.189961 0.507526 La\n0.249114 0.936064 0.496603 La\n0.750886 0.813936 0.503397 La\n0.741747 0.560039 0.492474 La\n0.999777 0.000417 0.002485 Mn\n0.001813 0.250604 0.002901 Mn\n0.998187 0.499396 0.997099 Mn\n0.000223 0.749583 0.997515 Mn\n0.502072 0.125379 0.002297 Mn\n0.500000 0.375000 0.000000 Mn\n0.497928 0.624621 0.997703 Mn\n0.500000 0.875000 0.000000 Cu\n0.254156 0.062139 0.503367 O\n0.248566 0.309049 0.495821 O\n0.251537 0.564051 0.506998 O\n0.230870 0.811642 0.470660 O\n0.217354 0.177741 0.010242 O\n0.223419 0.431575 0.007033 O\n0.196788 0.674799 0.983976 O\n0.202644 0.926479 0.003824 O\n0.288672 0.050155 0.988361 O\n0.279878 0.300655 0.986185 O\n0.298917 0.555083 0.014552 O\n0.298091 0.804160 0.017809 O\n0.748463 0.185949 0.493002 O\n0.751434 0.440951 0.504179 O\n0.745844 0.687861 0.496633 O\n0.769130 0.938358 0.529340 O\n0.701083 0.194917 0.985448 O\n0.720122 0.449345 0.013815 O\n0.711328 0.699845 0.011639 O\n0.701909 0.945840 0.982191 O\n0.776581 0.318425 0.992967 O\n0.803212 0.075201 0.016024 O\n0.797356 0.823521 0.996177 O\n0.782646 0.572259 0.989758 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 474.9179154101844,
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"formula_full": "Sr4 La4 Mn7 Cu1 O24",
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"formula_anonymous": "AB4C4D7E24",
"energy": -320.77743012,
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"spacegroup": 2
},
{
"id": "mp-1154656",
"created_at": "2022-09-04T14:44:10.164043Z",
"structure_string": "Zn12 Si12 Mo8 O48\n1.0\n-6.057717 6.057717 6.057717\n6.057717 -6.057717 6.057717\n6.057717 6.057717 -6.057717\nZn Si Mo O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.592214 0.893817 0.373284 O\n0.373284 0.592214 0.893817 O\n0.281070 0.301603 0.907786 O\n0.479467 0.606183 0.198397 O\n0.301603 0.893817 0.020533 O\n0.126716 0.020533 0.218930 O\n0.373284 0.281070 0.479467 O\n0.893817 0.373284 0.592214 O\n0.198397 0.218930 0.592214 O\n0.479467 0.373284 0.281070 O\n0.893817 0.020533 0.301603 O\n0.606183 0.907786 0.126716 O\n0.907786 0.126716 0.606183 O\n0.281070 0.479467 0.373284 O\n0.592214 0.198397 0.218930 O\n0.218930 0.592214 0.198397 O\n0.020533 0.301603 0.893817 O\n0.907786 0.281070 0.301603 O\n0.020533 0.218930 0.126716 O\n0.801603 0.781070 0.407786 O\n0.198397 0.479467 0.606183 O\n0.606183 0.198397 0.479467 O\n0.218930 0.126716 0.020533 O\n0.126716 0.606183 0.907786 O\n0.407786 0.106183 0.626716 O\n0.626716 0.407786 0.106183 O\n0.718930 0.698397 0.092214 O\n0.520533 0.393817 0.801603 O\n0.698397 0.106183 0.979467 O\n0.873284 0.979467 0.781070 O\n0.626716 0.718930 0.520533 O\n0.106183 0.626716 0.407786 O\n0.873284 0.393817 0.092214 O\n0.781070 0.873284 0.979467 O\n0.393817 0.801603 0.520533 O\n0.698397 0.092214 0.718930 O\n0.801603 0.520533 0.393817 O\n0.979467 0.781070 0.873284 O\n0.092214 0.718930 0.698397 O\n0.979467 0.698397 0.106183 O\n0.781070 0.407786 0.801603 O\n0.407786 0.801603 0.781070 O\n0.718930 0.520533 0.626716 O\n0.092214 0.873284 0.393817 O\n0.393817 0.092214 0.873284 O\n0.106183 0.979467 0.698397 O\n0.520533 0.626716 0.718930 O\n0.301603 0.907786 0.281070 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Mo-O-Si-Zn",
"density": 4.962759323309801,
"density_atomic": 0.08997110500284887,
"volume": 889.1743632299153,
"volume_molar": 6.693416469442398,
"formula_full": "Zn12 Si12 Mo8 O48",
"formula_reduced": "Zn3Si3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -591.1298737,
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"updated_at": "2021-11-28T01:36:35.384000Z",
"spacegroup": 230
},
{
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