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{
"id": "mp-30187",
"created_at": "2022-09-04T14:48:09.284109Z",
"structure_string": "Ga2 Te4 O11\n1.0\n-5.244623 0.000000 0.000000\n2.296689 6.253018 0.000000\n-0.135674 -2.203390 -8.098378\nGa Te O\n2 4 11\ndirect\n0.390154 0.574936 0.605162 Ga\n0.100320 0.974668 0.988803 Ga\n0.355529 0.599500 0.190659 Te\n0.677985 0.182520 0.260466 Te\n0.148157 0.008173 0.605461 Te\n0.812344 0.445409 0.802418 Te\n0.442305 0.181822 0.089618 O\n0.973869 0.442833 0.190252 O\n0.828812 0.970811 0.137581 O\n0.477930 0.540386 0.382973 O\n0.085137 0.127713 0.831236 O\n0.019395 0.400738 0.615355 O\n0.448158 0.267137 0.595539 O\n0.352407 0.888843 0.300546 O\n0.372640 0.867205 0.664288 O\n0.116430 0.689541 0.943249 O\n0.701626 0.672966 0.756295 O\n",
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"formula_full": "Ga2 Te4 O11",
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"spacegroup": 1
},
{
"id": "mp-1209338",
"created_at": "2022-09-04T14:48:11.284499Z",
"structure_string": "Rb2 Sr1 P4 O12\n1.0\n-3.838521 3.838521 5.222345\n3.838521 -3.838521 5.222345\n3.838521 3.838521 -5.222345\nRb Sr P O\n2 1 4 12\ndirect\n0.422676 0.922676 0.500000 Rb\n0.077324 0.577324 0.500000 Rb\n0.000000 0.000000 0.000000 Sr\n0.563246 0.002405 0.129747 P\n0.872659 0.433500 0.870253 P\n0.566500 0.436754 0.439159 P\n0.997595 0.127341 0.560841 P\n0.622203 0.262096 0.255995 O\n0.006101 0.366208 0.744005 O\n0.633792 0.377797 0.639893 O\n0.737904 0.993899 0.360107 O\n0.611006 0.917182 0.938423 O\n0.978759 0.672582 0.061577 O\n0.327418 0.388994 0.306176 O\n0.082818 0.021241 0.693824 O\n0.345996 0.903625 0.065739 O\n0.837886 0.280257 0.934261 O\n0.719743 0.654004 0.557628 O\n0.096375 0.162114 0.442372 O\n",
"nsites": 19,
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],
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"density_atomic": 0.06173055887948527,
"volume": 307.7892108038927,
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"formula_full": "Rb2 Sr1 P4 O12",
"formula_reduced": "Rb2Sr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -138.55818466,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.290000Z",
"spacegroup": 82
},
{
"id": "mp-10401",
"created_at": "2022-09-04T14:48:08.382818Z",
"structure_string": "Tl2 Sn1 F6\n1.0\n3.091306 -5.354300 0.000000\n3.091306 5.354300 0.000000\n0.000000 0.000000 4.965260\nTl Sn F\n2 1 6\ndirect\n0.666667 0.333333 0.311662 Tl\n0.333333 0.666667 0.688338 Tl\n0.000000 0.000000 0.000000 Sn\n0.843551 0.156449 0.775832 F\n0.843551 0.687102 0.775832 F\n0.312898 0.156449 0.775832 F\n0.156449 0.843551 0.224168 F\n0.156449 0.312898 0.224168 F\n0.687102 0.843551 0.224168 F\n",
"nsites": 9,
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"elements": [
"Tl",
"Sn",
"F"
],
"chemical_system": "F-Sn-Tl",
"density": 6.4804735364534585,
"density_atomic": 0.05475525694387554,
"volume": 164.36777950334618,
"volume_molar": 10.99828782864215,
"formula_full": "Tl2 Sn1 F6",
"formula_reduced": "Tl2SnF6",
"formula_anonymous": "AB2C6",
"energy": -43.16261147,
"energy_per_atom": -4.795845718888889,
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"updated_at": "2021-11-28T01:38:26.725000Z",
"spacegroup": 164
},
{
"id": "mp-1071269",
"created_at": "2022-09-04T14:48:12.350461Z",
"structure_string": "Hg3 Te3\n1.0\n2.352278 -4.074265 0.000000\n2.352278 4.074265 0.000000\n0.000000 0.000000 10.410545\nHg Te\n3 3\ndirect\n0.649056 0.649056 0.000000 Hg\n0.350944 0.000000 0.666667 Hg\n0.000000 0.350944 0.333333 Hg\n0.523692 0.523692 0.500000 Te\n0.476308 0.000000 0.166667 Te\n0.000000 0.476308 0.833333 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Hg-Te",
"density": 8.193214307614985,
"density_atomic": 0.030068368843873653,
"volume": 199.5452440787284,
"volume_molar": 20.028159130510986,
"formula_full": "Hg3 Te3",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -12.21650836,
"energy_per_atom": -2.0360847266666666,
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"updated_at": "2021-11-28T01:38:24.968000Z",
"spacegroup": 154
},
{
"id": "mp-1190228",
"created_at": "2022-09-04T14:48:11.221549Z",
"structure_string": "Rb2 P4 H6 O12\n1.0\n7.324869 0.000000 0.000000\n-3.446029 -6.704895 0.000000\n-3.485435 1.503361 -6.876690\nRb P H O\n2 4 6 12\ndirect\n0.468915 0.806783 0.772747 Rb\n0.531085 0.193217 0.227253 Rb\n0.034906 0.072733 0.638512 P\n0.965094 0.927267 0.361488 P\n0.161220 0.521864 0.127894 P\n0.838780 0.478136 0.872106 P\n0.986406 0.824713 0.821600 H\n0.013594 0.175287 0.178400 H\n0.413668 0.297876 0.773612 H\n0.586332 0.702124 0.226388 H\n0.150212 0.715513 0.326931 H\n0.849788 0.284487 0.673069 H\n0.817569 0.076322 0.609788 O\n0.182431 0.923678 0.390212 O\n0.120244 0.953170 0.792342 O\n0.879756 0.046830 0.207658 O\n0.248979 0.293399 0.696229 O\n0.751021 0.706601 0.303771 O\n0.368012 0.696004 0.115031 O\n0.631988 0.303996 0.884969 O\n0.161784 0.319020 0.134618 O\n0.838216 0.680980 0.865382 O\n0.141196 0.576316 0.310259 O\n0.858804 0.423684 0.689741 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.423322141889778,
"density_atomic": 0.07106241322231424,
"volume": 337.73128313159765,
"volume_molar": 8.474438858641228,
"formula_full": "Rb2 P4 H6 O12",
"formula_reduced": "RbP2(HO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -152.57646164,
"energy_per_atom": -6.357352568333333,
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"energy_uncorrected": -144.33246164,
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"updated_at": "2021-11-28T01:38:26.300000Z",
"spacegroup": 2
},
{
"id": "mp-1188573",
"created_at": "2022-09-04T14:48:09.289403Z",
"structure_string": "Tm12 Ni4 Sn2\n1.0\n-4.623135 -4.735366 5.004431\n-4.623498 4.735709 -5.004422\n4.623502 -4.735167 -5.003909\nTm Ni Sn\n12 4 2\ndirect\n0.705796 0.267061 0.972847 Tm\n0.294230 0.733004 0.027247 Tm\n0.705808 0.732920 0.438726 Tm\n0.294205 0.266988 0.561192 Tm\n0.807959 0.134712 0.326767 Tm\n0.807966 0.481204 0.673266 Tm\n0.192020 0.865295 0.673230 Tm\n0.192039 0.518823 0.326736 Tm\n0.614783 0.795937 0.818848 Tm\n0.977081 0.795882 0.181183 Tm\n0.022886 0.204099 0.818793 Tm\n0.385213 0.204075 0.181126 Tm\n0.852759 0.500002 0.352745 Ni\n0.147316 0.499990 0.647329 Ni\n0.999964 0.128154 0.128119 Ni\n0.000012 0.871856 0.871883 Ni\n0.499952 0.499996 0.999946 Sn\n0.500011 0.000003 0.500015 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Tm",
"density": 9.471000811857476,
"density_atomic": 0.04107549445994454,
"volume": 438.217487985519,
"volume_molar": 14.661152200791138,
"formula_full": "Tm12 Ni4 Sn2",
"formula_reduced": "Tm6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -92.59864951,
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"updated_at": "2021-11-28T01:38:30.229000Z",
"spacegroup": 71
},
{
"id": "mp-1013528",
"created_at": "2022-09-04T14:48:11.225887Z",
"structure_string": "Ba3 N2\n1.0\n5.369062 0.000000 0.000000\n0.000000 5.369062 0.000000\n0.000000 0.000000 5.369062\nBa N\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ba-N",
"density": 4.720641166264978,
"density_atomic": 0.032305372057601756,
"volume": 154.7730201368615,
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"formula_full": "Ba3 N2",
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"formula_anonymous": "A2B3",
"energy": -21.86914239,
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"updated_at": "2021-11-28T01:38:33.784000Z",
"spacegroup": 221
},
{
"id": "mp-862670",
"created_at": "2022-09-04T14:48:11.229172Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.357838 -7.547997 0.000000\n4.357838 7.547997 0.000000\n0.000000 0.000000 5.433350\nSr Co C N\n6 2 6 6\ndirect\n0.307452 0.934613 0.750000 Sr\n0.065387 0.372839 0.750000 Sr\n0.934613 0.627161 0.250000 Sr\n0.692548 0.065387 0.250000 Sr\n0.627161 0.692548 0.750000 Sr\n0.372839 0.307452 0.250000 Sr\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.451403 0.302925 0.750000 C\n0.697075 0.148478 0.750000 C\n0.302925 0.851522 0.250000 C\n0.548597 0.697075 0.250000 C\n0.851522 0.548597 0.750000 C\n0.148478 0.451403 0.250000 C\n0.295587 0.272479 0.750000 N\n0.727521 0.023108 0.750000 N\n0.272479 0.976892 0.250000 N\n0.023108 0.295587 0.250000 N\n0.704413 0.727521 0.250000 N\n0.976892 0.704413 0.750000 N\n",
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],
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"formula_full": "Sr6 Co2 C6 N6",
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"updated_at": "2021-11-28T01:38:29.505000Z",
"spacegroup": 176
},
{
"id": "mp-1203987",
"created_at": "2022-09-04T14:48:11.230615Z",
"structure_string": "Co4 P12 H132 C44 I4\n1.0\n-9.421626 0.000000 -0.062228\n-0.095809 0.000000 -14.555415\n0.000000 -16.830831 0.000000\nCo P H C I\n4 12 132 44 4\ndirect\n0.735513 0.794061 0.550883 Co\n0.264487 0.705939 0.050883 Co\n0.264487 0.205939 0.449117 Co\n0.735513 0.294061 0.949117 Co\n0.706393 0.903767 0.647991 P\n0.293607 0.596233 0.147991 P\n0.293607 0.096233 0.352009 P\n0.706393 0.403767 0.852009 P\n0.968875 0.753631 0.586359 P\n0.031125 0.746369 0.086359 P\n0.031125 0.246369 0.413641 P\n0.968875 0.253631 0.913641 P\n0.702908 0.680325 0.460428 P\n0.297092 0.819675 0.960428 P\n0.297092 0.319675 0.539572 P\n0.702908 0.180325 0.039572 P\n0.858989 0.942374 0.501875 H\n0.141011 0.557626 0.001875 H\n0.141011 0.057626 0.498125 H\n0.858989 0.442374 0.998125 H\n0.907629 0.848849 0.438677 H\n0.092371 0.651151 0.938677 H\n0.092371 0.151151 0.561323 H\n0.907629 0.348849 0.061323 H\n0.739453 0.903489 0.428261 H\n0.260547 0.596511 0.928261 H\n0.260547 0.096511 0.571739 H\n0.739453 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