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{
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{
"id": "mp-29044",
"created_at": "2022-09-04T14:48:06.736030Z",
"structure_string": "Cd32 Sb16 I24\n1.0\n13.897135 0.000000 0.000000\n0.000000 13.897135 0.000000\n0.000000 0.000000 13.897135\nCd Sb I\n32 16 24\ndirect\n0.031516 0.017989 0.254498 Cd\n0.254498 0.031516 0.017989 Cd\n0.017989 0.254498 0.031516 Cd\n0.482011 0.745502 0.531516 Cd\n0.754498 0.468484 0.982011 Cd\n0.982011 0.754498 0.468484 Cd\n0.245502 0.968484 0.517989 Cd\n0.745502 0.531516 0.482011 Cd\n0.517989 0.245502 0.968484 Cd\n0.531516 0.482011 0.745502 Cd\n0.968484 0.517989 0.245502 Cd\n0.468484 0.982011 0.754498 Cd\n0.968484 0.982011 0.745502 Cd\n0.745502 0.968484 0.982011 Cd\n0.982011 0.745502 0.968484 Cd\n0.517989 0.254498 0.468484 Cd\n0.245502 0.531516 0.017989 Cd\n0.017989 0.245502 0.531516 Cd\n0.754498 0.031516 0.482011 Cd\n0.254498 0.468484 0.517989 Cd\n0.482011 0.754498 0.031516 Cd\n0.468484 0.517989 0.254498 Cd\n0.031516 0.482011 0.754498 Cd\n0.531516 0.017989 0.245502 Cd\n0.778167 0.221833 0.721833 Cd\n0.721833 0.778167 0.221833 Cd\n0.221833 0.721833 0.778167 Cd\n0.278167 0.278167 0.278167 Cd\n0.221833 0.778167 0.278167 Cd\n0.278167 0.221833 0.778167 Cd\n0.778167 0.278167 0.221833 Cd\n0.721833 0.721833 0.721833 Cd\n0.893697 0.106303 0.606303 Sb\n0.606303 0.893697 0.106303 Sb\n0.106303 0.606303 0.893697 Sb\n0.393697 0.393697 0.393697 Sb\n0.106303 0.893697 0.393697 Sb\n0.393697 0.106303 0.893697 Sb\n0.893697 0.393697 0.106303 Sb\n0.606303 0.606303 0.606303 Sb\n0.558814 0.058814 0.441186 Sb\n0.441186 0.558814 0.058814 Sb\n0.058814 0.441186 0.558814 Sb\n0.941186 0.941186 0.941186 Sb\n0.441186 0.941186 0.558814 Sb\n0.558814 0.441186 0.941186 Sb\n0.941186 0.558814 0.441186 Sb\n0.058814 0.058814 0.058814 Sb\n0.232994 0.180714 0.571551 I\n0.571551 0.232994 0.180714 I\n0.180714 0.571551 0.232994 I\n0.319286 0.428449 0.732994 I\n0.071551 0.267006 0.819286 I\n0.819286 0.071551 0.267006 I\n0.928449 0.767006 0.680714 I\n0.428449 0.732994 0.319286 I\n0.680714 0.928449 0.767006 I\n0.732994 0.319286 0.428449 I\n0.767006 0.680714 0.928449 I\n0.267006 0.819286 0.071551 I\n0.767006 0.819286 0.428449 I\n0.428449 0.767006 0.819286 I\n0.819286 0.428449 0.767006 I\n0.680714 0.571551 0.267006 I\n0.928449 0.732994 0.180714 I\n0.180714 0.928449 0.732994 I\n0.071551 0.232994 0.319286 I\n0.571551 0.267006 0.680714 I\n0.319286 0.071551 0.232994 I\n0.267006 0.680714 0.571551 I\n0.232994 0.319286 0.071551 I\n0.732994 0.180714 0.928449 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"Sb",
"I"
],
"chemical_system": "Cd-I-Sb",
"density": 5.315179821536961,
"density_atomic": 0.026826046145213094,
"volume": 2683.9587023094664,
"volume_molar": 22.448857082409088,
"formula_full": "Cd32 Sb16 I24",
"formula_reduced": "Cd4Sb2I3",
"formula_anonymous": "A2B3C4",
"energy": -168.84982506,
"energy_per_atom": -2.3451364591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -156.68182506,
"band_gap": 1.1312000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.740000Z",
"spacegroup": 205
},
{
"id": "mp-759017",
"created_at": "2022-09-04T14:48:06.741210Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n3.611655 8.438083 0.000000\n-3.611655 8.438083 0.000000\n0.000000 6.288790 8.288592\nLi Mn P O\n2 2 8 24\ndirect\n0.646261 0.353739 0.250000 Li\n0.353739 0.646261 0.750000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.443677 0.293561 0.100552 P\n0.034465 0.658178 0.207767 P\n0.341822 0.965535 0.292233 P\n0.706439 0.556323 0.399448 P\n0.293561 0.443677 0.600552 P\n0.658178 0.034465 0.707767 P\n0.965535 0.341822 0.792233 P\n0.556323 0.706439 0.899448 P\n0.998806 0.760032 0.041573 O\n0.634967 0.166813 0.151683 O\n0.376163 0.141115 0.145658 O\n0.241116 0.430256 0.229715 O\n0.566031 0.574863 0.066432 O\n0.569744 0.758884 0.270285 O\n0.858885 0.623837 0.354342 O\n0.185748 0.960732 0.280765 O\n0.833187 0.365033 0.348317 O\n0.039268 0.814252 0.219235 O\n0.239968 0.001194 0.458427 O\n0.425137 0.433969 0.433568 O\n0.574863 0.566031 0.566432 O\n0.760032 0.998806 0.541573 O\n0.960732 0.185748 0.780765 O\n0.166813 0.634967 0.651683 O\n0.814252 0.039268 0.719235 O\n0.141115 0.376163 0.645658 O\n0.430256 0.241116 0.729715 O\n0.433969 0.425137 0.933568 O\n0.758884 0.569744 0.770285 O\n0.623837 0.858885 0.854342 O\n0.365033 0.833187 0.848317 O\n0.001194 0.239968 0.958427 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.483374277286686,
"density_atomic": 0.07125932296283419,
"volume": 505.1970535669565,
"volume_molar": 8.45102157810409,
"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.56709341,
"energy_per_atom": -7.599085928055555,
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"energy_uncorrected": -253.74309341,
"band_gap": 2.8465,
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"updated_at": "2021-11-28T01:38:26.162000Z",
"spacegroup": 15
},
{
"id": "mp-1006351",
"created_at": "2022-09-04T14:48:06.741826Z",
"structure_string": "Ce2 Y6\n1.0\n3.598601 -6.232959 0.000000\n3.598601 6.232959 0.000000\n0.000000 0.000000 5.703369\nCe Y\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.166338 0.332675 0.250000 Y\n0.667325 0.833662 0.250000 Y\n0.166338 0.833662 0.250000 Y\n0.833662 0.667325 0.750000 Y\n0.332675 0.166338 0.750000 Y\n0.833662 0.166338 0.750000 Y\n",
"nsites": 8,
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"elements": [
"Ce",
"Y"
],
"chemical_system": "Ce-Y",
"density": 5.280881479698365,
"density_atomic": 0.031268032460558676,
"volume": 255.85236327521267,
"volume_molar": 19.259736817774815,
"formula_full": "Ce2 Y6",
"formula_reduced": "CeY3",
"formula_anonymous": "AB3",
"energy": -50.06314731,
"energy_per_atom": -6.25789341375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 1.7902932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.170000Z",
"spacegroup": 194
},
{
"id": "mp-1189621",
"created_at": "2022-09-04T14:48:06.743861Z",
"structure_string": "U4 Sn4 Pd8\n1.0\n0.000000 0.000000 -8.097260\n0.000000 -5.128730 0.000000\n-7.723415 0.000000 0.000000\nU Sn Pd\n4 4 8\ndirect\n0.773627 0.750000 0.124578 U\n0.726373 0.750000 0.624578 U\n0.226373 0.250000 0.875422 U\n0.273627 0.250000 0.375422 U\n0.164989 0.750000 0.120876 Sn\n0.335011 0.750000 0.620876 Sn\n0.835011 0.250000 0.879124 Sn\n0.664989 0.250000 0.379124 Sn\n0.031995 0.750000 0.436529 Pd\n0.468005 0.750000 0.936529 Pd\n0.968005 0.250000 0.563471 Pd\n0.531995 0.250000 0.063471 Pd\n0.461079 0.750000 0.295905 Pd\n0.038921 0.750000 0.795905 Pd\n0.538921 0.250000 0.704095 Pd\n0.961079 0.250000 0.204095 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-U",
"density": 11.795210524831825,
"density_atomic": 0.04988416309088271,
"volume": 320.74307773491154,
"volume_molar": 12.072249761970369,
"formula_full": "U4 Sn4 Pd8",
"formula_reduced": "USnPd2",
"formula_anonymous": "ABC2",
"energy": -108.61723913,
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"updated_at": "2021-11-28T01:38:30.185000Z",
"spacegroup": 62
},
{
"id": "mp-771712",
"created_at": "2022-09-04T14:48:06.744831Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n3.003184 -5.201667 0.000000\n3.003184 5.201667 0.000000\n0.000000 0.000000 9.778898\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.902844 Li\n0.000000 0.000000 0.988602 Li\n0.000000 0.000000 0.488602 Li\n0.666667 0.333333 0.402844 Li\n0.170257 0.829743 0.213245 Fe\n0.170257 0.340515 0.213245 Fe\n0.659485 0.829743 0.213245 Fe\n0.340515 0.170257 0.713245 Fe\n0.829743 0.659485 0.713245 Fe\n0.829743 0.170257 0.713245 Fe\n0.333333 0.666667 0.486241 Sb\n0.666667 0.333333 0.986241 Sb\n0.167739 0.832261 0.595282 O\n0.036679 0.518340 0.347077 O\n0.333333 0.666667 0.106999 O\n0.000000 0.000000 0.302402 O\n0.000000 0.000000 0.802402 O\n0.167739 0.335478 0.595282 O\n0.481660 0.963321 0.347077 O\n0.481660 0.518340 0.347077 O\n0.335478 0.167739 0.095282 O\n0.664522 0.832261 0.595282 O\n0.518340 0.481660 0.847077 O\n0.518340 0.036679 0.847077 O\n0.666667 0.333333 0.606999 O\n0.832261 0.664522 0.095282 O\n0.963321 0.481660 0.847077 O\n0.832261 0.167739 0.095282 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.686897387775584,
"density_atomic": 0.09164602478838116,
"volume": 305.5233444620702,
"volume_molar": 6.57108780648769,
"formula_full": "Li4 Fe6 Sb2 O16",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -199.89817134,
"energy_per_atom": -7.1392204050000005,
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"updated_at": "2021-11-28T01:38:28.266000Z",
"spacegroup": 186
},
{
"id": "mp-1102784",
"created_at": "2022-09-04T14:48:06.752073Z",
"structure_string": "Rb2 P2 O8\n1.0\n-0.182884 0.000000 5.269175\n0.000000 5.865950 0.000000\n-7.469880 0.000000 -2.226554\nRb P O\n2 2 8\ndirect\n0.749818 0.250000 0.763842 Rb\n0.250182 0.750000 0.236158 Rb\n0.268007 0.750000 0.748846 P\n0.731993 0.250000 0.251154 P\n0.038940 0.750000 0.578496 O\n0.961060 0.250000 0.421504 O\n0.509100 0.750000 0.670020 O\n0.490900 0.250000 0.329980 O\n0.250000 0.962612 0.861212 O\n0.750000 0.462612 0.138788 O\n0.750000 0.037388 0.138788 O\n0.250000 0.537388 0.861212 O\n",
"nsites": 12,
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"elements": [
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"P",
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],
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"density": 2.568889159814886,
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"volume": 233.27302892831483,
"volume_molar": 11.706691797648865,
"formula_full": "Rb2 P2 O8",
"formula_reduced": "RbPO4",
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"energy": -76.77684332,
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"spacegroup": 11
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{
"id": "mp-20272",
"created_at": "2022-09-04T14:48:06.756117Z",
"structure_string": "Gd1 Pt3\n1.0\n4.149490 0.000000 0.000000\n0.000000 4.149490 0.000000\n0.000000 0.000000 4.149490\nGd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
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"volume": 71.44702781311234,
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"formula_full": "Gd1 Pt3",
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"updated_at": "2021-11-28T01:38:23.622000Z",
"spacegroup": 221
},
{
"id": "mp-18922",
"created_at": "2022-09-04T14:48:06.757235Z",
"structure_string": "Mn5 O8\n1.0\n2.908036 5.231447 0.000000\n-2.908036 5.231447 0.000000\n0.000000 1.643311 4.663624\nMn O\n5 8\ndirect\n0.720768 0.720768 0.343719 Mn\n0.279232 0.279232 0.656281 Mn\n0.000000 0.000000 0.500000 Mn\n0.259291 0.740709 0.000000 Mn\n0.740709 0.259291 0.000000 Mn\n0.114212 0.662596 0.394713 O\n0.337404 0.885788 0.605287 O\n0.662596 0.114212 0.394713 O\n0.885788 0.337404 0.605287 O\n0.103338 0.103338 0.091766 O\n0.896662 0.896662 0.908234 O\n0.605360 0.605360 0.067373 O\n0.394640 0.394640 0.932627 O\n",
"nsites": 13,
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"elements": [
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"density": 4.7123753506064485,
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"volume": 141.89762699545372,
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"formula_full": "Mn5 O8",
"formula_reduced": "Mn5O8",
"formula_anonymous": "A5B8",
"energy": -110.82905546,
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"spacegroup": 12
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{
"id": "mp-1256664",
"created_at": "2022-09-04T14:48:06.757382Z",
"structure_string": "Si2 Tc1 Ru1\n1.0\n-7.904038 0.002178 -4.559843\n-9.870856 -0.286028 7.965260\n-5.791506 11.252115 0.899616\nSi Tc Ru\n2 1 1\ndirect\n0.748204 0.999950 0.999950 Si\n0.251796 0.000050 0.000050 Si\n0.000000 0.000000 0.000000 Tc\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"volume": 1224.3663814046106,
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"formula_full": "Si2 Tc1 Ru1",
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"energy": -19.11452249,
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{
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{
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{
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}