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{
"id": "mp-1106188",
"created_at": "2022-09-04T14:44:59.360675Z",
"structure_string": "Os2 N4 Cl10 O1\n1.0\n-3.660093 3.660093 8.469393\n3.660093 -3.660093 8.469393\n3.660093 3.660093 -8.469393\nOs N Cl O\n2 4 10 1\ndirect\n0.890483 0.890483 0.000000 Os\n0.109517 0.109517 0.000000 Os\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.756792 0.756792 0.000000 Cl\n0.243208 0.243208 0.000000 Cl\n0.113534 0.113534 0.445936 Cl\n0.667598 0.667598 0.554064 Cl\n0.113534 0.667598 0.000000 Cl\n0.667598 0.113534 0.000000 Cl\n0.886466 0.886466 0.554064 Cl\n0.332402 0.332402 0.445936 Cl\n0.886466 0.332402 0.000000 Cl\n0.332402 0.886466 0.000000 Cl\n0.000000 0.000000 0.000000 O\n",
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{
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"density_atomic": 0.037460419760986755,
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"formula_full": "Rb1 Mg6 Ni1",
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"spacegroup": 38
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{
"id": "mp-2646",
"created_at": "2022-09-04T14:41:46.095095Z",
"structure_string": "Mg3 Sb2\n1.0\n2.300372 -3.984360 0.000000\n2.300372 3.984360 0.000000\n0.000000 0.000000 7.281330\nMg Sb\n3 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.368325 Mg\n0.666667 0.333333 0.631675 Mg\n0.333333 0.666667 0.774749 Sb\n0.666667 0.333333 0.225251 Sb\n",
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"density": 3.9367356841571675,
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"formula_full": "Mg3 Sb2",
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"spacegroup": 164
},
{
"id": "mp-28934",
"created_at": "2022-09-04T14:41:19.234455Z",
"structure_string": "Ta8 Te20 Pd12\n1.0\n3.743682 0.000000 0.000000\n0.000000 15.137212 0.000000\n0.000000 0.000000 18.842242\nTa Te Pd\n8 20 12\ndirect\n0.250000 0.249365 0.415788 Ta\n0.750000 0.750635 0.584212 Ta\n0.250000 0.749365 0.084212 Ta\n0.750000 0.250635 0.915788 Ta\n0.250000 0.255099 0.667597 Ta\n0.750000 0.744901 0.332403 Ta\n0.250000 0.755099 0.832403 Ta\n0.750000 0.244901 0.167597 Ta\n0.250000 0.114921 0.218712 Te\n0.750000 0.885079 0.781288 Te\n0.250000 0.614921 0.281288 Te\n0.750000 0.377851 0.362207 Te\n0.750000 0.385079 0.718712 Te\n0.250000 0.122149 0.862207 Te\n0.750000 0.877851 0.137793 Te\n0.250000 0.622149 0.637793 Te\n0.250000 0.386284 0.146963 Te\n0.750000 0.613716 0.853037 Te\n0.250000 0.886284 0.353037 Te\n0.750000 0.113716 0.646963 Te\n0.750000 0.144455 0.040314 Te\n0.250000 0.855545 0.959686 Te\n0.750000 0.644455 0.459686 Te\n0.250000 0.355545 0.540314 Te\n0.250000 0.391111 0.939077 Te\n0.750000 0.608889 0.060923 Te\n0.250000 0.891111 0.560923 Te\n0.750000 0.108889 0.439077 Te\n0.250000 0.316095 0.810243 Pd\n0.250000 0.305257 0.273198 Pd\n0.750000 0.694743 0.726802 Pd\n0.250000 0.805257 0.226802 Pd\n0.750000 0.194743 0.773198 Pd\n0.750000 0.683905 0.189757 Pd\n0.250000 0.816095 0.689757 Pd\n0.750000 0.183905 0.310243 Pd\n0.250000 0.270324 0.041497 Pd\n0.750000 0.729676 0.958503 Pd\n0.250000 0.770324 0.458503 Pd\n0.750000 0.229676 0.541497 Pd\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Pd-Ta-Te",
"density": 8.205928808937486,
"density_atomic": 0.037461276271907595,
"volume": 1067.7692801939106,
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"formula_full": "Ta8 Te20 Pd12",
"formula_reduced": "Ta2Te5Pd3",
"formula_anonymous": "A2B3C5",
"energy": -245.17790398,
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"updated_at": "2021-11-28T01:35:15.528000Z",
"spacegroup": 62
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{
"id": "mp-1101428",
"created_at": "2022-09-04T14:47:34.162077Z",
"structure_string": "Rb12 Ho4 O12\n1.0\n6.694491 0.000000 0.000000\n0.000000 10.236066 0.000000\n0.000000 3.216950 10.907442\nRb Ho O\n12 4 12\ndirect\n0.471522 0.740249 0.925785 Rb\n0.980042 0.108536 0.277913 Rb\n0.955736 0.474078 0.162066 Rb\n0.455736 0.525922 0.337934 Rb\n0.480042 0.891464 0.222087 Rb\n0.971522 0.259751 0.574215 Rb\n0.028478 0.740249 0.425785 Rb\n0.519958 0.108536 0.777913 Rb\n0.544264 0.474078 0.662066 Rb\n0.044264 0.525922 0.837934 Rb\n0.019958 0.891464 0.722087 Rb\n0.528478 0.259751 0.074215 Rb\n0.000396 0.837254 0.051327 Ho\n0.500396 0.162746 0.448673 Ho\n0.499604 0.837254 0.551327 Ho\n0.999604 0.162746 0.948673 Ho\n0.127489 0.290502 0.044795 O\n0.817533 0.008406 0.074845 O\n0.661223 0.284903 0.297236 O\n0.161223 0.715097 0.202764 O\n0.317533 0.991594 0.425155 O\n0.627489 0.709498 0.455205 O\n0.372511 0.290502 0.544795 O\n0.682467 0.008406 0.574845 O\n0.838777 0.284903 0.797236 O\n0.338777 0.715097 0.702764 O\n0.182467 0.991594 0.925155 O\n0.872511 0.709498 0.955205 O\n",
"nsites": 28,
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"density": 4.170764124607811,
"density_atomic": 0.03746144104300088,
"volume": 747.4352085884691,
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"formula_full": "Rb12 Ho4 O12",
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"formula_anonymous": "AB3C3",
"energy": -151.27371195,
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"updated_at": "2021-11-28T01:38:15.668000Z",
"spacegroup": 14
},
{
"id": "mp-696695",
"created_at": "2022-09-04T14:39:59.436716Z",
"structure_string": "Ba2 Ca2 C2 O6\n1.0\n2.652970 -4.595078 0.000000\n2.652970 4.595078 0.000000\n0.000000 0.000000 13.138282\nBa Ca C O\n2 2 2 6\ndirect\n0.666667 0.333333 0.499870 Ba\n0.333333 0.666667 0.999870 Ba\n0.666667 0.333333 0.806152 Ca\n0.333333 0.666667 0.306152 Ca\n0.000000 0.000000 0.922820 C\n0.000000 0.000000 0.422820 C\n0.858897 0.717795 0.924390 O\n0.282205 0.141103 0.924390 O\n0.858897 0.141103 0.924390 O\n0.141103 0.282205 0.424390 O\n0.717795 0.858897 0.424390 O\n0.141103 0.858897 0.424390 O\n",
"nsites": 12,
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],
"chemical_system": "Ba-C-Ca-O",
"density": 2.4614523539763917,
"density_atomic": 0.03746169677883669,
"volume": 320.32718835040015,
"volume_molar": 16.075461812509513,
"formula_full": "Ba2 Ca2 C2 O6",
"formula_reduced": "BaCaCO3",
"formula_anonymous": "ABCD3",
"energy": -81.25238415,
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"updated_at": "2021-11-28T01:35:04.198000Z",
"spacegroup": 186
},
{
"id": "mp-379",
"created_at": "2022-09-04T14:41:14.736583Z",
"structure_string": "Ag1 Se1\n1.0\n0.000000 2.988606 2.988606\n2.988606 0.000000 2.988606\n2.988606 2.988606 0.000000\nAg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Se\n",
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"volume": 53.38705785983609,
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"formula_full": "Ag1 Se1",
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"spacegroup": 216
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{
"id": "mp-1208420",
"created_at": "2022-09-04T14:39:09.060804Z",
"structure_string": "Tb10 Bi2 Pd4\n1.0\n-3.940622 3.940622 6.875902\n3.940622 -3.940622 6.875902\n3.940622 3.940622 -6.875902\nTb Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.795284 0.295284 0.810884 Tb\n0.204716 0.704716 0.189116 Tb\n0.484400 0.984400 0.189116 Tb\n0.295284 0.484400 0.500000 Tb\n0.015600 0.204716 0.500000 Tb\n0.515600 0.015600 0.810884 Tb\n0.704716 0.515600 0.500000 Tb\n0.984400 0.795284 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.135769 0.635769 0.771538 Pd\n0.864231 0.364231 0.228462 Pd\n0.635769 0.864231 0.500000 Pd\n0.364231 0.135769 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"volume": 427.0898248736127,
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"formula_full": "Tb10 Bi2 Pd4",
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{
"id": "mp-1104303",
"created_at": "2022-09-04T14:40:04.980273Z",
"structure_string": "La9 Ir6\n1.0\n6.292974 -4.489513 0.000000\n6.292974 4.489513 0.000000\n3.090080 0.000000 7.085807\nLa Ir\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798459 0.798459 0.798459 La\n0.201541 0.201541 0.201541 La\n0.163027 0.391467 0.668401 La\n0.668401 0.163027 0.391467 La\n0.391467 0.668401 0.163027 La\n0.836973 0.608533 0.331599 La\n0.331599 0.836973 0.608533 La\n0.608533 0.331599 0.836973 La\n0.959391 0.162044 0.588467 Ir\n0.588467 0.959391 0.162044 Ir\n0.162044 0.588467 0.959391 Ir\n0.040609 0.837956 0.411533 Ir\n0.411533 0.040609 0.837956 Ir\n0.837956 0.411533 0.040609 Ir\n",
"nsites": 15,
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"elements": [
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"density": 9.968043530353047,
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"volume": 400.3819455573213,
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"formula_full": "La9 Ir6",
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"spacegroup": 148
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{
"id": "mp-1207753",
"created_at": "2022-09-04T14:44:02.027519Z",
"structure_string": "Y10 Bi2 Pd4\n1.0\n-3.921748 3.921748 6.941890\n3.921748 -3.921748 6.941890\n3.921748 3.921748 -6.941890\nY Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.795021 0.295021 0.808330 Y\n0.204979 0.704979 0.191670 Y\n0.486690 0.986690 0.191670 Y\n0.295021 0.486690 0.500000 Y\n0.013310 0.204979 0.500000 Y\n0.513310 0.013310 0.808330 Y\n0.704979 0.513310 0.500000 Y\n0.986690 0.795021 0.500000 Y\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.137530 0.637530 0.775060 Pd\n0.862470 0.362470 0.224940 Pd\n0.637530 0.862470 0.500000 Pd\n0.362470 0.137530 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.737134395736701,
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"volume": 427.06805435574984,
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"formula_full": "Y10 Bi2 Pd4",
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"energy": -104.46218595,
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"updated_at": "2021-11-28T01:36:22.403000Z",
"spacegroup": 140
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{
"id": "mp-1196198",
"created_at": "2022-09-04T14:42:37.280447Z",
"structure_string": "Li12 Eu10 Sn18\n1.0\n4.859933 0.000000 0.000000\n-2.429967 14.556288 0.000000\n0.000000 -0.000000 15.091387\nLi Eu Sn\n12 10 18\ndirect\n0.838996 0.677991 0.026852 Li\n0.161004 0.322009 0.973148 Li\n0.838996 0.677991 0.473148 Li\n0.161004 0.322009 0.526852 Li\n0.098282 0.196565 0.153058 Li\n0.901717 0.803435 0.846942 Li\n0.098282 0.196565 0.346942 Li\n0.901717 0.803435 0.653058 Li\n0.735651 0.471301 0.947609 Li\n0.264349 0.528699 0.052391 Li\n0.735651 0.471301 0.552391 Li\n0.264349 0.528699 0.447609 Li\n0.200340 0.400681 0.250000 Eu\n0.799660 0.599319 0.750000 Eu\n0.491491 0.982981 0.250000 Eu\n0.508509 0.017019 0.750000 Eu\n0.567512 0.135025 0.994682 Eu\n0.432488 0.864975 0.005318 Eu\n0.567512 0.135025 0.505318 Eu\n0.432488 0.864975 0.494682 Eu\n0.342837 0.685673 0.250000 Eu\n0.657163 0.314327 0.750000 Eu\n0.767210 0.534421 0.153073 Sn\n0.232790 0.465579 0.846927 Sn\n0.767210 0.534421 0.346927 Sn\n0.232790 0.465579 0.653073 Sn\n0.671124 0.342249 0.093594 Sn\n0.328876 0.657751 0.906406 Sn\n0.671124 0.342249 0.406406 Sn\n0.328876 0.657751 0.593594 Sn\n0.611054 0.222107 0.250000 Sn\n0.388946 0.777893 0.750000 Sn\n0.911795 0.823589 0.153483 Sn\n0.088205 0.176411 0.846517 Sn\n0.911795 0.823589 0.346517 Sn\n0.088205 0.176411 0.653483 Sn\n0.007847 0.015695 0.095062 Sn\n0.992153 0.984305 0.904938 Sn\n0.007847 0.015695 0.404938 Sn\n0.992153 0.984305 0.595062 Sn\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Eu-Li-Sn",
"density": 5.816706859584141,
"density_atomic": 0.037467085679516,
"volume": 1067.6037186919182,
"volume_molar": 16.073149674655433,
"formula_full": "Li12 Eu10 Sn18",
"formula_reduced": "Li6Eu5Sn9",
"formula_anonymous": "A5B6C9",
"energy": -218.82482982,
"energy_per_atom": -5.4706207455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.82482982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.4962601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.102000Z",
"spacegroup": 63
},
{
"id": "mp-1113182",
"created_at": "2022-09-04T14:43:12.891486Z",
"structure_string": "Cs2 Cu1 Mo1 Cl6\n1.0\n0.000000 5.110193 5.110193\n5.110193 0.000000 5.110193\n5.110193 5.110193 0.000000\nCs Cu Mo Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Mo\n0.255309 0.744691 0.744691 Cl\n0.744691 0.744691 0.255309 Cl\n0.744691 0.255309 0.255309 Cl\n0.744691 0.255309 0.744691 Cl\n0.255309 0.744691 0.255309 Cl\n0.255309 0.255309 0.744691 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-Mo",
"density": 3.9695202101139033,
"density_atomic": 0.037467791615609855,
"volume": 266.8959009538687,
"volume_molar": 16.07284683811216,
"formula_full": "Cs2 Cu1 Mo1 Cl6",
"formula_reduced": "Cs2CuMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.47080103,
"energy_per_atom": -4.347080103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -39.78680103,
"band_gap": 0.8535999999999997,
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"is_magnetic": true,
"total_magnetization": 3.0045376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17Z",
"spacegroup": 225
}
]
}