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{
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{
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{
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{
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"structure_string": "Rb4 Sn4 Se10\n1.0\n4.398760 5.900175 0.000000\n-4.398760 5.900175 0.000000\n0.000000 3.828210 11.657749\nRb Sn Se\n4 4 10\ndirect\n0.591859 0.941565 0.820450 Rb\n0.058435 0.408141 0.679550 Rb\n0.408141 0.058435 0.179550 Rb\n0.941565 0.591859 0.320450 Rb\n0.745353 0.448490 0.056182 Sn\n0.551510 0.254647 0.443818 Sn\n0.254647 0.551510 0.943818 Sn\n0.448490 0.745353 0.556182 Sn\n0.801653 0.198347 0.250000 Se\n0.198347 0.801653 0.750000 Se\n0.642629 0.375640 0.885047 Se\n0.624360 0.357371 0.614953 Se\n0.357371 0.624360 0.114953 Se\n0.375640 0.642629 0.385047 Se\n0.871402 0.751474 0.030985 Se\n0.248526 0.128598 0.469015 Se\n0.751474 0.871402 0.530985 Se\n0.128598 0.248526 0.969015 Se\n",
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{
"id": "mp-1206949",
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"structure_string": "Dy2 Br2 O1\n1.0\n4.085217 0.000000 0.000000\n0.000000 4.085217 0.000000\n0.000000 0.000000 13.256811\nDy Br O\n2 2 1\ndirect\n0.500000 0.500000 0.155065 Dy\n0.500000 0.500000 0.844935 Dy\n0.500000 0.500000 0.647923 Br\n0.500000 0.500000 0.352077 Br\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1190600",
"created_at": "2022-09-04T14:42:21.461133Z",
"structure_string": "La6 Sb2 O14\n1.0\n3.847279 -5.588220 0.000000\n3.847279 5.588220 0.000000\n0.000000 0.000000 7.832459\nLa Sb O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.523015 0.066020 0.250000 La\n0.933980 0.476985 0.750000 La\n0.476985 0.933980 0.750000 La\n0.066020 0.523015 0.250000 La\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.440424 0.189647 0.531906 O\n0.810353 0.559576 0.468094 O\n0.440424 0.189647 0.968094 O\n0.810353 0.559576 0.031906 O\n0.559576 0.810353 0.468094 O\n0.189647 0.440424 0.531906 O\n0.559576 0.810353 0.031906 O\n0.189647 0.440424 0.968094 O\n0.153894 0.892375 0.250000 O\n0.107625 0.846106 0.750000 O\n0.846106 0.107625 0.750000 O\n0.892375 0.153894 0.250000 O\n0.425623 0.425623 0.250000 O\n0.574377 0.574377 0.750000 O\n",
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"density": 6.414348278356022,
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"volume": 336.7869874129985,
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"formula_full": "La6 Sb2 O14",
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{
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"created_at": "2022-09-04T14:42:21.473954Z",
"structure_string": "Li2 La8 Co2 O16\n1.0\n0.000076 0.111755 7.017308\n5.343462 4.902502 -2.104205\n-5.343434 4.902388 -2.104298\nLi La Co O\n2 8 2 16\ndirect\n0.000001 0.750000 0.750000 Li\n0.000001 0.249999 0.250000 Li\n0.725025 0.431031 0.931043 La\n0.725004 0.931026 0.431038 La\n0.274996 0.568974 0.068964 La\n0.274974 0.068969 0.568957 La\n0.276301 0.569161 0.569123 La\n0.276299 0.069162 0.069120 La\n0.723702 0.430840 0.430880 La\n0.723697 0.930840 0.930878 La\n0.000000 0.750000 0.250000 Co\n0.000000 0.250000 0.750000 Co\n0.362878 0.840709 0.840718 O\n0.362877 0.340710 0.340717 O\n0.637123 0.159290 0.159279 O\n0.637123 0.659291 0.659279 O\n0.640918 0.660317 0.160307 O\n0.640916 0.160321 0.660310 O\n0.359083 0.339678 0.839691 O\n0.359082 0.839681 0.339693 O\n0.999938 0.494911 0.750695 O\n0.999935 0.994909 0.250693 O\n0.000049 0.749215 0.005091 O\n0.000047 0.249214 0.505090 O\n0.000065 0.505091 0.249308 O\n0.000062 0.005089 0.749307 O\n0.999954 0.250786 0.994911 O\n0.999951 0.750785 0.494910 O\n",
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"formula_full": "Li2 La8 Co2 O16",
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{
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"structure_string": "V2 Se2\n1.0\n1.736937 -3.008463 0.000000\n1.736937 3.008463 0.000000\n0.000000 0.000000 6.806614\nV Se\n2 2\ndirect\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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{
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{
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{
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"id": "mp-1359472",
"created_at": "2022-09-04T14:42:21.512332Z",
"structure_string": "Ca6 Mn4 Ga4 O20\n1.0\n5.418378 0.000000 0.000000\n0.000000 5.690623 0.000000\n0.000000 5.311245 14.077144\nCa Mn Ga O\n6 4 4 20\ndirect\n0.234381 0.073536 0.388615 Ca\n0.765619 0.073536 0.888615 Ca\n0.731929 0.928944 0.113571 Ca\n0.237518 0.372850 0.096838 Ca\n0.268071 0.928944 0.613571 Ca\n0.762482 0.372850 0.596838 Ca\n0.255007 0.509173 0.493700 Mn\n0.752128 0.999120 0.492880 Mn\n0.744993 0.509173 0.993700 Mn\n0.247872 0.999120 0.992880 Mn\n0.696682 0.342426 0.253188 Ga\n0.809571 0.670063 0.751626 Ga\n0.303318 0.342426 0.753188 Ga\n0.190429 0.670063 0.251626 Ga\n0.772675 0.303696 0.137088 O\n0.278327 0.932069 0.140229 O\n0.852582 0.631477 0.248748 O\n0.010926 0.241359 0.490030 O\n0.721673 0.932069 0.640229 O\n0.653417 0.374892 0.747779 O\n0.497716 0.727858 0.521398 O\n0.989074 0.241359 0.990030 O\n0.489358 0.241236 0.486265 O\n0.012384 0.739071 0.520872 O\n0.510642 0.241236 0.986265 O\n0.502284 0.727858 0.021398 O\n0.227325 0.303696 0.637088 O\n0.987616 0.739071 0.020872 O\n0.147418 0.631477 0.748748 O\n0.778464 0.069765 0.361149 O\n0.272662 0.706668 0.364335 O\n0.346583 0.374892 0.247779 O\n0.221536 0.069765 0.861149 O\n0.727338 0.706668 0.864335 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.051748425577451,
"density_atomic": 0.07833128476538559,
"volume": 434.0539045393587,
"volume_molar": 7.688040325187122,
"formula_full": "Ca6 Mn4 Ga4 O20",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
"energy": -243.52393614,
"energy_per_atom": -7.16246871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.11193614,
"band_gap": 0.2241999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.000085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.541000Z",
"spacegroup": 7
}
]
}