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{
"id": "mp-4861",
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"structure_string": "Sr1 Cu2 As2\n1.0\n-2.116949 2.116949 5.387362\n2.116949 -2.116949 5.387362\n2.116949 2.116949 -5.387362\nSr Cu As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.628090 0.628090 0.000000 As\n0.371910 0.371910 0.000000 As\n",
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{
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"nsites": 18,
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"elements": [
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"formula_full": "Dy6 Sc6 Si6",
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"updated_at": "2021-11-28T01:36:34.489000Z",
"spacegroup": 38
},
{
"id": "mp-1232418",
"created_at": "2022-09-04T14:43:21.103742Z",
"structure_string": "Ca1 Tb3\n1.0\n-2.559686 2.559686 5.096764\n2.559686 -2.559686 5.096764\n2.559686 2.559686 -5.096764\nCa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Tb",
"density": 6.425236518900472,
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"volume": 133.5758363494921,
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"formula_full": "Ca1 Tb3",
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"updated_at": "2021-11-28T01:36:11.432000Z",
"spacegroup": 139
},
{
"id": "mp-1227846",
"created_at": "2022-09-04T14:43:19.154972Z",
"structure_string": "Ca3 La1 Mn2 Ir2 O12\n1.0\n0.003461 0.004325 5.531061\n5.688504 0.006334 0.003411\n0.008612 7.860461 0.003147\nCa La Mn Ir O\n3 1 2 2 12\ndirect\n0.489678 0.447149 0.250415 Ca\n0.008874 0.944060 0.250531 Ca\n0.511213 0.556195 0.749493 Ca\n0.989264 0.052143 0.750698 La\n0.001424 0.502277 0.006071 Mn\n0.498047 0.000240 0.493204 Mn\n0.999960 0.500743 0.496418 Ir\n0.499215 0.999892 0.004175 Ir\n0.899408 0.534022 0.258064 O\n0.598479 0.039898 0.242885 O\n0.096810 0.476696 0.742599 O\n0.413773 0.967706 0.755903 O\n0.316262 0.707727 0.051612 O\n0.180986 0.202993 0.451432 O\n0.709614 0.306767 0.553011 O\n0.793724 0.804857 0.955540 O\n0.689200 0.287805 0.945235 O\n0.810148 0.791425 0.546558 O\n0.294230 0.689745 0.450467 O\n0.199689 0.187661 0.045686 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
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"O"
],
"chemical_system": "Ca-Ir-La-Mn-O",
"density": 6.3479054479657995,
"density_atomic": 0.08086792335395608,
"volume": 247.31684913511006,
"volume_molar": 7.446884389056586,
"formula_full": "Ca3 La1 Mn2 Ir2 O12",
"formula_reduced": "Ca3LaMn2(IrO6)2",
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"updated_at": "2021-11-28T01:36:06.781000Z",
"spacegroup": 1
},
{
"id": "mp-644246",
"created_at": "2022-09-04T14:43:21.174423Z",
"structure_string": "Eu1 H3 Pd1\n1.0\n3.830543 0.000000 0.000000\n0.000000 3.830543 0.000000\n0.000000 0.000000 3.830543\nEu H Pd\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Eu-H-Pd",
"density": 7.723010887586597,
"density_atomic": 0.08895881284678393,
"volume": 56.20578602607512,
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"formula_full": "Eu1 H3 Pd1",
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"formula_anonymous": "ABC3",
"energy": -28.29552475,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:07.785000Z",
"spacegroup": 221
},
{
"id": "mp-1203614",
"created_at": "2022-09-04T14:43:21.185454Z",
"structure_string": "Er10 Ge20 Ir8\n1.0\n13.012437 0.000000 0.000000\n0.000000 13.012437 0.000000\n0.000000 0.000000 4.327216\nEr Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.673963 0.173963 0.500000 Er\n0.326037 0.826037 0.500000 Er\n0.173963 0.326037 0.500000 Er\n0.826037 0.673963 0.500000 Er\n0.884295 0.384295 0.500000 Er\n0.115705 0.615705 0.500000 Er\n0.384295 0.115705 0.500000 Er\n0.615705 0.884295 0.500000 Er\n0.566317 0.066317 0.000000 Ge\n0.433683 0.933683 0.000000 Ge\n0.066317 0.433683 0.000000 Ge\n0.933683 0.566317 0.000000 Ge\n0.663232 0.700085 0.000000 Ge\n0.336768 0.299915 0.000000 Ge\n0.163232 0.799915 0.000000 Ge\n0.836768 0.200085 0.000000 Ge\n0.299915 0.663232 0.000000 Ge\n0.700085 0.336768 0.000000 Ge\n0.200085 0.163232 0.000000 Ge\n0.799915 0.836768 0.000000 Ge\n0.655913 0.509012 0.500000 Ge\n0.344087 0.490988 0.500000 Ge\n0.155913 0.990988 0.500000 Ge\n0.844087 0.009012 0.500000 Ge\n0.490988 0.655913 0.500000 Ge\n0.509012 0.344087 0.500000 Ge\n0.009012 0.155913 0.500000 Ge\n0.990988 0.844087 0.500000 Ge\n0.746550 0.520946 0.000000 Ir\n0.253450 0.479054 0.000000 Ir\n0.246550 0.979054 0.000000 Ir\n0.753450 0.020946 0.000000 Ir\n0.479054 0.746550 0.000000 Ir\n0.520946 0.253450 0.000000 Ir\n0.020946 0.246550 0.000000 Ir\n0.979054 0.753450 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Er-Ge-Ir",
"density": 10.568184677953083,
"density_atomic": 0.05186301287487175,
"volume": 732.6994305495016,
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"formula_full": "Er10 Ge20 Ir8",
"formula_reduced": "Er5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -235.76233452,
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"updated_at": "2021-11-28T01:36:17.131000Z",
"spacegroup": 127
},
{
"id": "mp-1176130",
"created_at": "2022-09-04T14:43:21.115629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.022382 0.000000 0.000000\n-0.135239 8.031166 0.000000\n-1.094082 -0.156472 11.948358\nLi Mn Co O\n9 2 5 16\ndirect\n0.997165 0.998627 0.250838 Li\n0.498248 0.755994 0.620749 Li\n0.999712 0.499851 0.000545 Li\n0.501104 0.246296 0.377622 Li\n0.002302 0.001755 0.749361 Li\n0.499786 0.748246 0.126698 Li\n0.000496 0.499917 0.499481 Li\n0.501193 0.249588 0.874633 Li\n0.999528 0.999547 0.499397 Li\n0.000209 0.000672 0.000605 Mn\n0.000766 0.498107 0.749036 Mn\n0.498034 0.759064 0.379979 Co\n0.498877 0.252042 0.126893 Co\n0.499793 0.749954 0.874720 Co\n0.001570 0.502108 0.250536 Co\n0.504043 0.238907 0.618353 Co\n0.478181 0.012239 0.122027 O\n0.977251 0.748711 0.490419 O\n0.477447 0.511563 0.871419 O\n0.975586 0.262997 0.245001 O\n0.494459 0.023935 0.626653 O\n0.975975 0.757157 0.993708 O\n0.477384 0.520170 0.367144 O\n0.976539 0.257938 0.743266 O\n0.503946 0.974650 0.372242 O\n0.024539 0.742128 0.755008 O\n0.523779 0.488682 0.132994 O\n0.019658 0.250068 0.508729 O\n0.523342 0.988212 0.878944 O\n0.023959 0.737310 0.257418 O\n0.519985 0.480013 0.628651 O\n0.025148 0.243557 0.006926 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.139540075588954,
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"volume": 290.0254994320162,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -202.90805508,
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{
"id": "mp-775218",
"created_at": "2022-09-04T14:43:20.119816Z",
"structure_string": "Mn1 Nb3 P6 O24\n1.0\n7.837215 -4.393528 0.000000\n7.837215 4.393528 0.000000\n5.374211 0.000000 7.200200\nMn Nb P O\n1 3 6 24\ndirect\n0.143147 0.143147 0.143147 Mn\n0.859439 0.859439 0.859439 Nb\n0.641657 0.641657 0.641657 Nb\n0.360432 0.360432 0.360432 Nb\n0.529198 0.967601 0.249467 P\n0.249467 0.529198 0.967601 P\n0.967601 0.249467 0.529198 P\n0.034683 0.757490 0.459956 P\n0.757490 0.459956 0.034683 P\n0.459956 0.034683 0.757490 P\n0.500234 0.867306 0.715774 O\n0.867306 0.715774 0.500234 O\n0.711300 0.937712 0.079909 O\n0.715774 0.500234 0.867306 O\n0.566813 0.789706 0.419448 O\n0.366204 0.987714 0.224113 O\n0.079909 0.711300 0.937712 O\n0.419448 0.566813 0.789706 O\n0.789706 0.419448 0.566813 O\n0.003400 0.780104 0.635241 O\n0.058618 0.921920 0.284860 O\n0.780104 0.635241 0.003400 O\n0.224113 0.366204 0.987714 O\n0.937712 0.079909 0.711300 O\n0.987714 0.224113 0.366204 O\n0.209681 0.578818 0.439534 O\n0.578818 0.439534 0.209681 O\n0.921920 0.284860 0.058618 O\n0.635241 0.003400 0.780104 O\n0.439534 0.209681 0.578818 O\n0.280531 0.502993 0.134996 O\n0.284860 0.058618 0.921920 O\n0.134996 0.280531 0.502993 O\n0.502993 0.134996 0.280531 O\n",
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"formula_full": "Mn1 Nb3 P6 O24",
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"energy": -285.19181349,
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{
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"created_at": "2022-09-04T14:43:21.120887Z",
"structure_string": "Re1 W2\n1.0\n0.000000 2.244665 6.733286\n1.577158 0.000000 6.733286\n1.577158 2.244665 0.000000\nRe W\n1 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.334035 0.334035 0.665965 W\n0.665965 0.665965 0.334035 W\n",
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"spacegroup": 69
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{
"id": "mp-1225557",
"created_at": "2022-09-04T14:43:21.257557Z",
"structure_string": "La4 Ga1 Si3\n1.0\n4.055447 0.000000 0.000000\n0.000000 4.531853 0.000000\n0.000000 0.000000 11.410287\nLa Ga Si\n4 1 3\ndirect\n0.000000 0.000000 0.361810 La\n0.000000 0.500000 0.856347 La\n0.500000 0.500000 0.143519 La\n0.500000 0.000000 0.639368 La\n0.000000 0.000000 0.067528 Ga\n0.000000 0.500000 0.567848 Si\n0.500000 0.500000 0.433746 Si\n0.500000 0.000000 0.929833 Si\n",
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{
"id": "mp-1522899",
"created_at": "2022-09-04T14:43:21.128256Z",
"structure_string": "Ba4 Na4 Pr4 Bi4 O24\n1.0\n8.787040 0.000000 0.000000\n0.000000 8.735341 0.000000\n0.000000 0.000000 8.776939\nBa Na Pr Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.988124 0.204132 0.267477 O\n0.011876 0.795868 0.267477 O\n0.011876 0.204132 0.732523 O\n0.988124 0.795868 0.732523 O\n0.277543 0.985517 0.187195 O\n0.277543 0.014483 0.812805 O\n0.722457 0.014483 0.187195 O\n0.722457 0.985517 0.812805 O\n0.219451 0.306574 0.986122 O\n0.780549 0.306574 0.013878 O\n0.219451 0.693426 0.013878 O\n0.780549 0.693426 0.986122 O\n0.511876 0.295868 0.232523 O\n0.488124 0.704132 0.232523 O\n0.488124 0.295868 0.767477 O\n0.511876 0.704132 0.767477 O\n0.222457 0.514483 0.312805 O\n0.222457 0.485517 0.687195 O\n0.777543 0.485517 0.312805 O\n0.777543 0.514483 0.687195 O\n0.280549 0.193426 0.513878 O\n0.719451 0.193426 0.486122 O\n0.280549 0.806574 0.486122 O\n0.719451 0.806574 0.513878 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Pr",
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"O"
],
"chemical_system": "Ba-Bi-Na-O-Pr",
"density": 5.976684735644012,
"density_atomic": 0.059373745258016704,
"volume": 673.6984474564397,
"volume_molar": 10.14276720094036,
"formula_full": "Ba4 Na4 Pr4 Bi4 O24",
"formula_reduced": "BaNaPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -257.9486995,
"energy_per_atom": -6.4487174875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.4606995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.124000Z",
"spacegroup": 48
},
{
"id": "mp-777761",
"created_at": "2022-09-04T14:43:23.145477Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n7.970900 -4.250590 0.000000\n7.970900 4.250590 0.000000\n5.704214 0.000000 7.004620\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.731624 0.338369 0.079595 Li\n0.079595 0.731624 0.338369 Li\n0.338369 0.079595 0.731624 Li\n0.669407 0.917723 0.266354 Li\n0.917723 0.266354 0.669407 Li\n0.266354 0.669407 0.917723 Li\n0.650800 0.650800 0.650800 Mn\n0.349646 0.349646 0.349646 V\n0.853333 0.853333 0.853333 V\n0.147420 0.147420 0.147420 V\n0.042287 0.454659 0.754115 P\n0.454659 0.754115 0.042287 P\n0.754115 0.042287 0.454659 P\n0.247374 0.964420 0.537144 P\n0.537144 0.247374 0.964420 P\n0.964420 0.537144 0.247374 P\n0.854554 0.443324 0.798240 O\n0.168233 0.489616 0.538997 O\n0.489616 0.538997 0.168233 O\n0.443324 0.798240 0.854554 O\n0.798240 0.854554 0.443324 O\n0.001110 0.612679 0.804238 O\n0.253888 0.878241 0.146981 O\n0.612679 0.804238 0.001110 O\n0.538997 0.168233 0.489616 O\n0.878241 0.146981 0.253888 O\n0.804238 0.001110 0.612679 O\n0.146981 0.253888 0.878241 O\n0.869360 0.739954 0.120065 O\n0.179745 0.009209 0.388251 O\n0.120065 0.869360 0.739954 O\n0.458375 0.840991 0.495404 O\n0.388251 0.179745 0.009209 O\n0.739954 0.120065 0.869360 O\n0.009209 0.388251 0.179745 O\n0.207875 0.158345 0.538054 O\n0.538054 0.207875 0.158345 O\n0.495404 0.458375 0.840991 O\n0.840991 0.495404 0.458375 O\n0.158345 0.538054 0.207875 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.866073698325997,
"density_atomic": 0.08427307462010439,
"volume": 474.6474503311584,
"volume_molar": 7.14598439317336,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -306.39554679,
"energy_per_atom": -7.659888669750001,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -283.13954679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9909141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.414000Z",
"spacegroup": 146
}
]
}