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{
"id": "mp-1105447",
"created_at": "2022-09-04T14:42:23.529466Z",
"structure_string": "Ba2 Se4 O12\n1.0\n5.154738 -0.099900 1.246578\n1.501585 8.004579 2.804962\n-0.080445 1.267370 7.829821\nBa Se O\n2 4 12\ndirect\n0.189849 0.163060 0.087454 Ba\n0.810151 0.836940 0.912546 Ba\n0.659815 0.848555 0.437581 Se\n0.340185 0.151445 0.562419 Se\n0.762065 0.506474 0.484206 Se\n0.237935 0.493526 0.515794 Se\n0.553897 0.350358 0.177319 O\n0.446103 0.649642 0.822681 O\n0.743994 0.441956 0.092262 O\n0.256006 0.558044 0.907737 O\n0.763880 0.326697 0.746175 O\n0.236120 0.673303 0.253825 O\n0.596605 0.200095 0.793685 O\n0.403395 0.799905 0.206315 O\n0.763263 0.977196 0.200477 O\n0.236737 0.022804 0.799523 O\n0.112466 0.162501 0.437737 O\n0.887534 0.837499 0.562263 O\n",
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{
"id": "mp-1105440",
"created_at": "2022-09-04T14:48:00.079903Z",
"structure_string": "Tl2 In2 P4 S12\n1.0\n9.300977 0.000000 0.000000\n0.000000 6.705216 0.000000\n0.000000 0.012866 8.984536\nTl In P S\n2 2 4 12\ndirect\n0.800450 0.206322 0.004082 Tl\n0.300450 0.793678 0.995918 Tl\n0.435303 0.299687 0.480851 In\n0.935303 0.700313 0.519149 In\n0.293226 0.312726 0.790717 P\n0.793226 0.687274 0.209283 P\n0.104747 0.203856 0.647286 P\n0.604747 0.796144 0.352714 P\n0.938256 0.397746 0.693996 S\n0.438256 0.602254 0.306004 S\n0.230342 0.304194 0.001602 S\n0.730342 0.695806 0.998398 S\n0.168576 0.206685 0.430428 S\n0.668576 0.793315 0.569572 S\n0.461170 0.122120 0.733595 S\n0.961170 0.877880 0.266405 S\n0.543384 0.070338 0.272013 S\n0.043384 0.929662 0.727987 S\n0.334666 0.576365 0.690621 S\n0.834666 0.423635 0.309379 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "In-P-S-Tl",
"density": 3.3994207292058207,
"density_atomic": 0.0356938175484593,
"volume": 560.3211248796022,
"volume_molar": 16.871663424132514,
"formula_full": "Tl2 In2 P4 S12",
"formula_reduced": "TlIn(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -94.15050824000002,
"energy_per_atom": -4.707525412000001,
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"updated_at": "2021-11-28T01:38:30.024000Z",
"spacegroup": 4
},
{
"id": "mp-1105438",
"created_at": "2022-09-04T14:47:10.854869Z",
"structure_string": "Zn2 As2 Pb1 O10\n1.0\n3.355278 4.275594 0.000000\n-3.355278 4.275594 0.000000\n0.000000 2.779825 7.128098\nZn As Pb O\n2 2 1 10\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.567759 0.567759 0.224031 As\n0.432241 0.432241 0.775969 As\n0.000000 0.000000 0.000000 Pb\n0.921263 0.921263 0.550442 O\n0.078737 0.078737 0.449558 O\n0.284869 0.284869 0.996987 O\n0.715131 0.715131 0.003013 O\n0.656213 0.231052 0.259136 O\n0.343787 0.768948 0.740864 O\n0.768948 0.343787 0.740864 O\n0.231052 0.656213 0.259136 O\n0.677779 0.677779 0.379594 O\n0.322221 0.322221 0.620406 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "As-O-Pb-Zn",
"density": 5.2601535347111446,
"density_atomic": 0.07334366927097852,
"volume": 204.51662903011285,
"volume_molar": 8.210852851866946,
"formula_full": "Zn2 As2 Pb1 O10",
"formula_reduced": "Zn2As2PbO10",
"formula_anonymous": "AB2C2D10",
"energy": -82.61041249,
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"updated_at": "2021-11-28T01:37:56.158000Z",
"spacegroup": 12
},
{
"id": "mp-1105437",
"created_at": "2022-09-04T14:42:56.378449Z",
"structure_string": "Sm4 Fe4 O12\n1.0\n7.900170 0.000000 0.000000\n0.000000 6.194917 0.000000\n0.000000 0.000000 6.619385\nSm Fe O\n4 4 12\ndirect\n0.404586 0.553286 0.250000 Sm\n0.095414 0.053286 0.250000 Sm\n0.595414 0.446714 0.750000 Sm\n0.904586 0.946714 0.750000 Sm\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.057976 0.787488 0.009194 O\n0.442024 0.287488 0.490806 O\n0.942024 0.212512 0.509194 O\n0.557976 0.712512 0.990806 O\n0.942024 0.212512 0.990806 O\n0.557976 0.712512 0.509194 O\n0.057976 0.787488 0.490806 O\n0.442024 0.287488 0.009194 O\n0.382291 0.945417 0.250000 O\n0.117709 0.445417 0.250000 O\n0.617709 0.054583 0.750000 O\n0.882291 0.554583 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Sm",
"density": 5.2119534933455745,
"density_atomic": 0.061736275511770675,
"volume": 323.95864237366874,
"volume_molar": 9.754622723963669,
"formula_full": "Sm4 Fe4 O12",
"formula_reduced": "SmFeO3",
"formula_anonymous": "ABC3",
"energy": -161.50939929999998,
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"updated_at": "2021-11-28T01:35:53.891000Z",
"spacegroup": 62
},
{
"id": "mp-1105435",
"created_at": "2022-09-04T14:42:41.222235Z",
"structure_string": "Ca2 Fe10 As6\n1.0\n3.814370 0.000000 0.000000\n0.000000 7.271954 0.000000\n0.000000 1.827895 9.289854\nCa Fe As\n2 10 6\ndirect\n0.250000 0.304121 0.281363 Ca\n0.750000 0.695879 0.718637 Ca\n0.250000 0.617768 0.998721 Fe\n0.750000 0.382232 0.001279 Fe\n0.750000 0.877330 0.995099 Fe\n0.250000 0.122670 0.004901 Fe\n0.250000 0.815646 0.205623 Fe\n0.750000 0.184354 0.794377 Fe\n0.750000 0.576726 0.418753 Fe\n0.250000 0.423274 0.581247 Fe\n0.750000 0.965858 0.420179 Fe\n0.250000 0.034142 0.579821 Fe\n0.750000 0.600949 0.161698 As\n0.250000 0.399051 0.838302 As\n0.750000 0.072428 0.158111 As\n0.250000 0.927572 0.841889 As\n0.250000 0.755598 0.472705 As\n0.750000 0.244402 0.527295 As\n",
"nsites": 18,
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"elements": [
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"Fe",
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],
"chemical_system": "As-Ca-Fe",
"density": 7.012119148392494,
"density_atomic": 0.06985374193601167,
"volume": 257.68125659594006,
"volume_molar": 8.621071102413497,
"formula_full": "Ca2 Fe10 As6",
"formula_reduced": "CaFe5As3",
"formula_anonymous": "AB3C5",
"energy": -121.92329118,
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"updated_at": "2021-11-28T01:35:49.137000Z",
"spacegroup": 11
},
{
"id": "mp-1105431",
"created_at": "2022-09-04T14:48:25.112417Z",
"structure_string": "Mn7 Pb1 O12\n1.0\n-3.784650 3.784650 3.784650\n3.784650 -3.784650 3.784650\n3.784650 3.784650 -3.784650\nMn Pb O\n7 1 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Pb\n0.181582 0.868780 0.687197 O\n0.818418 0.131220 0.312803 O\n0.818418 0.505615 0.687197 O\n0.181582 0.494385 0.312803 O\n0.868780 0.687197 0.181582 O\n0.131220 0.312803 0.818418 O\n0.505615 0.687197 0.818418 O\n0.494385 0.312803 0.181582 O\n0.687197 0.181582 0.868780 O\n0.312803 0.818418 0.131220 O\n0.687197 0.818418 0.505615 O\n0.312803 0.181582 0.494385 O\n",
"nsites": 20,
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"elements": [
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"density": 6.00197998506943,
"density_atomic": 0.09223438076705918,
"volume": 216.8388819187785,
"volume_molar": 6.529171345779515,
"formula_full": "Mn7 Pb1 O12",
"formula_reduced": "Mn7PbO12",
"formula_anonymous": "AB7C12",
"energy": -165.49928813000002,
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"updated_at": "2021-11-28T01:39:07.556000Z",
"spacegroup": 204
},
{
"id": "mp-1105430",
"created_at": "2022-09-04T14:42:23.952912Z",
"structure_string": "Mg2 C4 O12\n1.0\n0.000000 -5.504049 0.000000\n4.678364 -2.752025 -3.390529\n5.000235 -2.752025 5.413155\nMg C O\n2 4 12\ndirect\n0.167492 0.250000 0.750000 Mg\n0.832508 0.750000 0.250000 Mg\n0.613402 0.246069 0.857561 C\n0.717033 0.253931 0.642439 C\n0.386598 0.753931 0.142439 C\n0.282967 0.746069 0.357561 C\n0.368889 0.251559 0.931729 O\n0.552178 0.248441 0.568271 O\n0.631111 0.748441 0.068271 O\n0.447822 0.751559 0.431729 O\n0.789676 0.232785 0.932614 O\n0.955076 0.267215 0.567386 O\n0.210324 0.767215 0.067386 O\n0.044924 0.732785 0.432614 O\n0.001070 0.623315 0.739123 O\n0.363509 0.876685 0.760877 O\n0.998930 0.376685 0.260877 O\n0.636491 0.123315 0.239123 O\n",
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"density": 2.059755918495129,
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"volume": 232.70101612446484,
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"formula_full": "Mg2 C4 O12",
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"formula_anonymous": "AB2C6",
"energy": -120.18085975,
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"updated_at": "2021-11-28T01:35:43.305000Z",
"spacegroup": 15
},
{
"id": "mp-1105426",
"created_at": "2022-09-04T14:48:26.777774Z",
"structure_string": "Fe8 Co2 B4 P2\n1.0\n5.351669 0.000000 0.000000\n0.000000 5.351669 0.000000\n-2.675835 -2.675835 5.232067\nFe Co B P\n8 2 4 2\ndirect\n0.028512 0.528512 0.719335 Fe\n0.690824 0.190824 0.719335 Fe\n0.190824 0.028512 0.719335 Fe\n0.528512 0.690824 0.719335 Fe\n0.971488 0.471488 0.280665 Fe\n0.309176 0.809176 0.280665 Fe\n0.809176 0.971488 0.280665 Fe\n0.471488 0.309176 0.280665 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.378738 0.878738 0.000000 B\n0.621262 0.121262 0.000000 B\n0.121262 0.378738 0.000000 B\n0.878738 0.621262 0.000000 B\n0.250000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n",
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"formula_full": "Fe8 Co2 B4 P2",
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{
"id": "mp-1105419",
"created_at": "2022-09-04T14:41:04.228276Z",
"structure_string": "Cs4 Hg6 S8\n1.0\n6.461498 0.000000 0.000000\n3.230749 5.967102 7.337405\n3.230749 -5.967102 7.337405\nCs Hg S\n4 6 8\ndirect\n0.742174 0.621691 0.378309 Cs\n0.257826 0.378309 0.621691 Cs\n0.757826 0.121691 0.878309 Cs\n0.242174 0.878309 0.121691 Cs\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.250000 0.906784 0.593216 Hg\n0.250000 0.593216 0.906784 Hg\n0.750000 0.093216 0.406784 Hg\n0.750000 0.406784 0.093216 Hg\n0.079057 0.776109 0.512592 S\n0.632243 0.512592 0.776109 S\n0.420943 0.987408 0.723891 S\n0.867757 0.723891 0.987408 S\n0.920943 0.223891 0.487408 S\n0.367757 0.487408 0.223891 S\n0.579057 0.012592 0.276109 S\n0.132243 0.276109 0.012592 S\n",
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"volume": 565.8081031299799,
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"formula_full": "Cs4 Hg6 S8",
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{
"id": "mp-1105414",
"created_at": "2022-09-04T14:39:26.538865Z",
"structure_string": "La2 Mn1 Co1 O6\n1.0\n0.000000 5.520960 0.000000\n2.763968 2.760480 -3.914347\n-2.844230 2.760480 -3.914347\nLa Mn Co O\n2 1 1 6\ndirect\n0.749081 0.243341 0.258498 La\n0.250919 0.756659 0.741502 La\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.200585 0.786346 0.302444 O\n0.710626 0.786346 0.302444 O\n0.799415 0.213654 0.697556 O\n0.289374 0.213654 0.697556 O\n0.757838 0.662645 0.821679 O\n0.242162 0.337355 0.178321 O\n",
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"elements": [
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"density": 6.681677606398237,
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"volume": 121.19850458791316,
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"formula_full": "La2 Mn1 Co1 O6",
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{
"id": "mp-1105411",
"created_at": "2022-09-04T14:45:10.593761Z",
"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n-0.073069 0.000641 5.580678\n-4.813198 4.364040 1.786721\n-9.552619 -8.727171 -2.009262\nLi Cr Ge O\n4 4 8 24\ndirect\n0.887412 0.724093 0.138281 Li\n0.387523 0.724018 0.638368 Li\n0.612522 0.275989 0.361643 Li\n0.112584 0.275901 0.861712 Li\n0.706104 0.087725 0.956237 Cr\n0.293860 0.912311 0.043759 Cr\n0.206392 0.087246 0.456367 Cr\n0.793650 0.912767 0.543617 Cr\n0.154363 0.614404 0.402123 Ge\n0.654430 0.614637 0.902080 Ge\n0.940255 0.196118 0.192613 Ge\n0.440217 0.196538 0.692563 Ge\n0.345548 0.385353 0.097918 Ge\n0.845646 0.385594 0.597883 Ge\n0.559775 0.803462 0.307427 Ge\n0.059728 0.803852 0.807387 Ge\n0.134820 0.805389 0.493076 O\n0.634768 0.805683 0.992939 O\n0.955671 0.013652 0.097333 O\n0.455651 0.013775 0.597414 O\n0.365212 0.194321 0.007058 O\n0.865241 0.194601 0.506929 O\n0.544395 0.986232 0.402583 O\n0.044296 0.986357 0.902651 O\n0.255995 0.362262 0.459677 O\n0.756397 0.362388 0.959453 O\n0.021582 0.081889 0.318904 O\n0.521099 0.082806 0.818940 O\n0.243559 0.637609 0.040552 O\n0.744018 0.637740 0.540332 O\n0.478840 0.917187 0.181052 O\n0.978409 0.918124 0.681104 O\n0.882506 0.666681 0.304860 O\n0.382334 0.666569 0.804942 O\n0.089183 0.390298 0.166547 O\n0.589201 0.390725 0.666569 O\n0.617656 0.333431 0.195054 O\n0.117505 0.333350 0.695139 O\n0.410826 0.609260 0.333447 O\n0.910823 0.609665 0.833466 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-Li-O",
"density": 4.274052931644044,
"density_atomic": 0.08573547951356592,
"volume": 466.5513067279317,
"volume_molar": 7.02409410219385,
"formula_full": "Li4 Cr4 Ge8 O24",
"formula_reduced": "LiCr(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -291.15656361,
"energy_per_atom": -7.27891409025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.67256361,
"band_gap": 2.8978,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0023297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.881000Z",
"spacegroup": 15
},
{
"id": "mp-1105410",
"created_at": "2022-09-04T14:47:55.124444Z",
"structure_string": "Cr2 N4 O8\n1.0\n-6.416617 0.000000 1.323554\n0.000000 -6.836380 0.000000\n7.460936 0.000000 4.636469\nCr N O\n2 4 8\ndirect\n0.021236 0.000000 0.963171 Cr\n0.827900 0.500000 0.453509 Cr\n0.415763 0.000000 0.251986 N\n0.618066 0.000000 0.835300 N\n0.227266 0.500000 0.979910 N\n0.377354 0.500000 0.474502 N\n0.257206 0.165346 0.213691 O\n0.257206 0.834654 0.213691 O\n0.541457 0.000000 0.920957 O\n0.976654 0.000000 0.758952 O\n0.999924 0.293387 0.521364 O\n0.999924 0.706613 0.521364 O\n0.491494 0.500000 0.109980 O\n0.627550 0.500000 0.567625 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7654815001235042,
"density_atomic": 0.05168067876247572,
"volume": 270.8942749057915,
"volume_molar": 11.6525961040058,
"formula_full": "Cr2 N4 O8",
"formula_reduced": "Cr(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.02763268,
"energy_per_atom": -6.930545191428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.53363268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8003701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.196000Z",
"spacegroup": 6
}
]
}