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{
"id": "mp-754273",
"created_at": "2022-09-04T14:48:25.931643Z",
"structure_string": "Li3 Co1 Cu4 O8\n1.0\n2.829563 5.329108 0.000000\n-2.829563 5.329108 0.000000\n0.000000 2.711200 4.838123\nLi Co Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.294724 0.294724 0.237806 O\n0.242872 0.703496 0.771887 O\n0.703496 0.242872 0.771887 O\n0.794024 0.794024 0.241450 O\n0.205976 0.205976 0.758550 O\n0.296504 0.757128 0.228113 O\n0.757128 0.296504 0.228113 O\n0.705276 0.705276 0.762194 O\n",
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{
"id": "mp-1639812",
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"structure_string": "Li12 V10 Sb2 O24\n1.0\n-2.750232 -4.668609 -0.482567\n-7.817304 4.604738 0.000863\n4.818038 -0.760519 -10.266054\nLi V Sb O\n12 10 2 24\ndirect\n0.115569 0.357240 0.712443 Li\n0.615380 0.857508 0.712738 Li\n0.384667 0.144679 0.287544 Li\n0.884766 0.644644 0.287204 Li\n0.889130 0.310860 0.285894 Li\n0.389473 0.809841 0.286169 Li\n0.611080 0.525113 0.714111 Li\n0.110685 0.023733 0.713806 Li\n0.885885 0.973870 0.284744 Li\n0.386357 0.473894 0.284222 Li\n0.614313 0.189143 0.715212 Li\n0.113782 0.689744 0.715770 Li\n0.750175 0.248082 0.500047 V\n0.499762 0.158954 0.000021 V\n0.999887 0.658984 0.000113 V\n0.499885 0.840707 0.000321 V\n0.999751 0.340450 0.999741 V\n0.250077 0.746811 0.499969 V\n0.750146 0.588626 0.499986 V\n0.250086 0.088768 0.499974 V\n0.750081 0.914147 0.499972 V\n0.250193 0.414042 0.499979 V\n0.499693 0.499857 0.999625 Sb\n0.999919 0.000212 0.000306 Sb\n0.064444 0.186548 0.385734 O\n0.563090 0.686471 0.386427 O\n0.435772 0.300875 0.614252 O\n0.937100 0.800101 0.613529 O\n0.167927 0.448009 0.893351 O\n0.668297 0.947944 0.893858 O\n0.331696 0.054654 0.106695 O\n0.831286 0.554211 0.106184 O\n0.856045 0.213162 0.102249 O\n0.356060 0.712758 0.102248 O\n0.643665 0.610906 0.897794 O\n0.143618 0.110469 0.897778 O\n0.857337 0.887813 0.101693 O\n0.357007 0.387700 0.101123 O\n0.642308 0.286071 0.898321 O\n0.142646 0.786474 0.898927 O\n0.920998 0.470978 0.608746 O\n0.421871 0.970396 0.607738 O\n0.579355 0.362185 0.391257 O\n0.078336 0.862590 0.392197 O\n0.932008 0.146179 0.612112 O\n0.433657 0.645810 0.612038 O\n0.568198 0.034079 0.387919 O\n0.066582 0.533705 0.387921 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.9536164163781584,
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"volume": 512.495517638946,
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"formula_full": "Li12 V10 Sb2 O24",
"formula_reduced": "Li6V5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -351.98597182,
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"updated_at": "2021-11-28T01:39:12.350000Z",
"spacegroup": 5
},
{
"id": "mp-17960",
"created_at": "2022-09-04T14:48:25.922177Z",
"structure_string": "Ba4 Sm8 O16\n1.0\n3.579121 0.000000 0.000000\n0.000000 10.663666 0.000000\n0.000000 0.000000 12.464901\nBa Sm O\n4 8 16\ndirect\n0.750000 0.252414 0.852281 Ba\n0.250000 0.747586 0.147719 Ba\n0.750000 0.752414 0.647719 Ba\n0.250000 0.247586 0.352281 Ba\n0.250000 0.576585 0.388660 Sm\n0.750000 0.423415 0.611340 Sm\n0.250000 0.076585 0.111340 Sm\n0.750000 0.923415 0.888660 Sm\n0.750000 0.923136 0.389004 Sm\n0.250000 0.076864 0.610996 Sm\n0.750000 0.423136 0.110996 Sm\n0.250000 0.576864 0.889004 Sm\n0.250000 0.571167 0.575255 O\n0.750000 0.428833 0.424745 O\n0.250000 0.071167 0.924745 O\n0.750000 0.928833 0.075255 O\n0.250000 0.482669 0.217246 O\n0.750000 0.517331 0.782754 O\n0.250000 0.982669 0.282754 O\n0.750000 0.017331 0.717246 O\n0.250000 0.881018 0.518892 O\n0.750000 0.118982 0.481108 O\n0.250000 0.381018 0.981108 O\n0.750000 0.618982 0.018892 O\n0.750000 0.710311 0.334656 O\n0.250000 0.289689 0.665344 O\n0.750000 0.210311 0.165344 O\n0.250000 0.789689 0.834656 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-O-Sm",
"density": 7.009380572650182,
"density_atomic": 0.058855395565348835,
"volume": 475.74227869916865,
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"formula_full": "Ba4 Sm8 O16",
"formula_reduced": "BaSm2O4",
"formula_anonymous": "AB2C4",
"energy": -224.69396587,
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"updated_at": "2021-11-28T01:39:47.389000Z",
"spacegroup": 62
},
{
"id": "mp-1246042",
"created_at": "2022-09-04T14:48:25.918531Z",
"structure_string": "Ca12 Cr8 N16\n1.0\n5.599273 0.000000 0.000000\n0.000000 9.654575 0.000000\n0.000000 0.000000 9.097562\nCa Cr N\n12 8 16\ndirect\n0.618689 0.155822 0.418446 Ca\n0.881311 0.844178 0.418446 Ca\n0.618689 0.344178 0.081554 Ca\n0.881311 0.655822 0.081554 Ca\n0.381311 0.844178 0.581554 Ca\n0.118689 0.155822 0.581554 Ca\n0.381311 0.655822 0.918446 Ca\n0.118689 0.344178 0.918446 Ca\n0.750000 0.500000 0.402028 Ca\n0.750000 0.000000 0.097972 Ca\n0.250000 0.500000 0.597972 Ca\n0.250000 0.000000 0.902028 Ca\n0.750000 0.500000 0.734773 Cr\n0.750000 0.000000 0.765227 Cr\n0.250000 0.500000 0.265227 Cr\n0.250000 0.000000 0.234773 Cr\n0.652831 0.250000 0.750000 Cr\n0.847169 0.750000 0.750000 Cr\n0.347169 0.750000 0.250000 Cr\n0.152831 0.250000 0.250000 Cr\n0.867976 0.351549 0.624476 N\n0.632024 0.648451 0.624476 N\n0.867976 0.148451 0.875524 N\n0.632024 0.851549 0.875524 N\n0.132024 0.648451 0.375524 N\n0.367976 0.351549 0.375524 N\n0.132024 0.851549 0.124476 N\n0.367976 0.148451 0.124476 N\n0.506958 0.411702 0.837250 N\n0.993042 0.588298 0.837250 N\n0.506958 0.088298 0.662750 N\n0.993042 0.911702 0.662750 N\n0.493042 0.588298 0.162750 N\n0.006958 0.411702 0.162750 N\n0.493042 0.911702 0.337250 N\n0.006958 0.088298 0.337250 N\n",
"nsites": 36,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 3.785031793103029,
"density_atomic": 0.07320026840860537,
"volume": 491.8014753586322,
"volume_molar": 8.226938084959318,
"formula_full": "Ca12 Cr8 N16",
"formula_reduced": "Ca3(CrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -270.25561062,
"energy_per_atom": -7.507100295000001,
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{
"id": "mp-765753",
"created_at": "2022-09-04T14:48:25.913432Z",
"structure_string": "Na4 Mn4 O16\n1.0\n8.495046 0.000000 0.000000\n0.000000 5.735180 0.000000\n0.000000 5.468949 7.217009\nNa Mn O\n4 4 16\ndirect\n0.532729 0.912956 0.336299 Na\n0.032729 0.087044 0.163701 Na\n0.967271 0.912956 0.836299 Na\n0.467271 0.087044 0.663701 Na\n0.687543 0.405739 0.837928 Mn\n0.187543 0.594261 0.662072 Mn\n0.812457 0.405739 0.337928 Mn\n0.312457 0.594261 0.162072 Mn\n0.775583 0.726056 0.283618 O\n0.618870 0.439936 0.658384 O\n0.847344 0.210833 0.907519 O\n0.058945 0.755437 0.497923 O\n0.558945 0.244563 0.002077 O\n0.347344 0.789167 0.592481 O\n0.118870 0.560064 0.841616 O\n0.724417 0.726056 0.783618 O\n0.275583 0.273944 0.216382 O\n0.881130 0.439936 0.158384 O\n0.652656 0.210833 0.407519 O\n0.441055 0.755437 0.997923 O\n0.941055 0.244563 0.502077 O\n0.152656 0.789167 0.092481 O\n0.381130 0.560064 0.341616 O\n0.224417 0.273944 0.716382 O\n",
"nsites": 24,
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"density": 2.6810148822055546,
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"formula_full": "Na4 Mn4 O16",
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{
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"created_at": "2022-09-04T14:48:25.911523Z",
"structure_string": "Gd2 S2 F2\n1.0\n3.849352 0.000000 0.000000\n0.000000 3.849352 0.000000\n0.000000 0.000000 6.919488\nGd S F\n2 2 2\ndirect\n0.000000 0.500000 0.769514 Gd\n0.500000 0.000000 0.230486 Gd\n0.500000 0.000000 0.644217 S\n0.000000 0.500000 0.355783 S\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-1198298",
"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
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"formula_full": "Y12 Mn12 Sn24",
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{
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"structure_string": "K1 Fe2 P2\n1.0\n-1.903145 1.903145 6.298798\n1.903145 -1.903145 6.298798\n1.903145 1.903145 -6.298798\nK Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.335727 0.335727 0.000000 P\n0.664273 0.664273 0.000000 P\n",
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{
"id": "mp-1210661",
"created_at": "2022-09-04T14:48:25.903449Z",
"structure_string": "Lu4 Zn4 Sn4\n1.0\n2.253612 -3.903371 0.000000\n2.253612 3.903371 0.000000\n0.000000 0.000000 15.151970\nLu Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.157312 Zn\n0.666667 0.333333 0.842688 Zn\n0.666667 0.333333 0.657312 Zn\n0.333333 0.666667 0.342688 Zn\n0.333333 0.666667 0.611166 Sn\n0.666667 0.333333 0.388834 Sn\n0.666667 0.333333 0.111166 Sn\n0.333333 0.666667 0.888834 Sn\n",
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{
"id": "mp-2884",
"created_at": "2022-09-04T14:48:25.902335Z",
"structure_string": "Cs4 Mn6 S8\n1.0\n-3.063558 5.838859 7.111014\n3.063558 -5.838859 7.111014\n3.063558 5.838859 -7.111014\nCs Mn S\n4 6 8\ndirect\n0.120201 0.237171 0.357372 Cs\n0.379799 0.737171 0.116969 Cs\n0.620201 0.262829 0.883031 Cs\n0.879799 0.762829 0.642628 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.475129 0.250000 0.225129 Mn\n0.024871 0.250000 0.774871 Mn\n0.975129 0.750000 0.225129 Mn\n0.524871 0.750000 0.774871 Mn\n0.478936 0.627405 0.418743 S\n0.021064 0.439806 0.148469 S\n0.291338 0.872595 0.851531 S\n0.208662 0.060194 0.581257 S\n0.708662 0.127405 0.148469 S\n0.791338 0.939806 0.418743 S\n0.978936 0.560194 0.851531 S\n0.521064 0.372595 0.581257 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"S"
],
"chemical_system": "Cs-Mn-S",
"density": 3.64800947162597,
"density_atomic": 0.03537747928990203,
"volume": 508.79826266021814,
"volume_molar": 17.02252642324048,
"formula_full": "Cs4 Mn6 S8",
"formula_reduced": "Cs2Mn3S4",
"formula_anonymous": "A2B3C4",
"energy": -110.01348277,
"energy_per_atom": -6.111860153888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.98948277,
"band_gap": 0.4096999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0012861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.094000Z",
"spacegroup": 72
},
{
"id": "mp-1026808",
"created_at": "2022-09-04T14:48:25.899084Z",
"structure_string": "Ce1 Mg14 W1\n1.0\n6.476999 0.291583 0.000000\n-2.985981 5.171871 0.000000\n0.000000 0.000000 10.398872\nCe Mg W\n1 14 1\ndirect\n0.142022 0.321010 0.125000 Ce\n0.166045 0.333022 0.625000 Mg\n0.158667 0.829333 0.625000 Mg\n0.644131 0.318715 0.125000 Mg\n0.659485 0.332206 0.625000 Mg\n0.644131 0.825415 0.125000 Mg\n0.659485 0.827279 0.625000 Mg\n0.341383 0.164982 0.373053 Mg\n0.341383 0.164982 0.876947 Mg\n0.341383 0.676403 0.373053 Mg\n0.341383 0.676403 0.876947 Mg\n0.838838 0.169420 0.388502 Mg\n0.838838 0.169420 0.861498 Mg\n0.859163 0.679582 0.356809 Mg\n0.859163 0.679582 0.893191 Mg\n0.164497 0.832248 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"W"
],
"chemical_system": "Ce-Mg-W",
"density": 3.0861252738431646,
"density_atomic": 0.044768089917587545,
"volume": 357.3974236884799,
"volume_molar": 13.451859954458651,
"formula_full": "Ce1 Mg14 W1",
"formula_reduced": "CeMg14W",
"formula_anonymous": "ABC14",
"energy": -38.98241744,
"energy_per_atom": -2.43640109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.98241744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5756952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.972000Z",
"spacegroup": 38
},
{
"id": "mp-1185920",
"created_at": "2022-09-04T14:48:25.897920Z",
"structure_string": "Mg2 In4\n1.0\n1.626776 6.370502 0.000000\n-1.626776 6.370502 0.000000\n0.000000 2.058156 7.379844\nMg In\n2 4\ndirect\n0.360287 0.360287 0.027481 Mg\n0.639713 0.639713 0.972519 Mg\n0.027215 0.027215 0.706803 In\n0.304917 0.304917 0.647095 In\n0.695083 0.695083 0.352905 In\n0.972785 0.972785 0.293197 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.513575531642667,
"density_atomic": 0.039225876822472625,
"volume": 152.96025190602194,
"volume_molar": 15.35246946105204,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.34275728,
"energy_per_atom": -2.390459546666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.34275728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.400000Z",
"spacegroup": 12
}
]
}