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{
"id": "mp-1112341",
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{
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"structure_string": "Pr2 S1 O2\n1.0\n2.010255 -3.481864 0.000000\n2.010255 3.481864 0.000000\n0.000000 0.000000 6.901282\nPr S O\n2 1 2\ndirect\n0.666667 0.333333 0.720002 Pr\n0.333333 0.666667 0.279998 Pr\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629461 O\n0.666667 0.333333 0.370539 O\n",
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{
"id": "mp-17243",
"created_at": "2022-09-04T14:39:37.545271Z",
"structure_string": "Pr6 Cu2 Sn2 Se14\n1.0\n5.354151 -9.273661 0.000000\n5.354151 9.273661 0.000000\n0.000000 0.000000 6.364927\nPr Cu Sn Se\n6 2 2 14\ndirect\n0.644834 0.864372 0.963986 Pr\n0.780461 0.644834 0.463986 Pr\n0.864372 0.219539 0.463986 Pr\n0.135628 0.780461 0.963986 Pr\n0.219539 0.355166 0.963986 Pr\n0.355166 0.135628 0.463986 Pr\n0.000000 0.000000 0.508746 Cu\n0.000000 0.000000 0.008746 Cu\n0.666667 0.333333 0.886439 Sn\n0.333333 0.666667 0.386439 Sn\n0.486952 0.572296 0.212974 Se\n0.914656 0.486952 0.712974 Se\n0.572296 0.085344 0.712974 Se\n0.427704 0.914656 0.212974 Se\n0.333333 0.666667 0.782910 Se\n0.666667 0.333333 0.282910 Se\n0.085344 0.513048 0.212974 Se\n0.513048 0.427704 0.712974 Se\n0.256228 0.099825 0.996008 Se\n0.156403 0.256228 0.496008 Se\n0.099825 0.843597 0.496008 Se\n0.900175 0.156403 0.996008 Se\n0.843597 0.743772 0.996008 Se\n0.743772 0.900175 0.496008 Se\n",
"nsites": 24,
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"chemical_system": "Cu-Pr-Se-Sn",
"density": 6.082883214147499,
"density_atomic": 0.037970471292105804,
"volume": 632.0701108861318,
"volume_molar": 15.86006324143789,
"formula_full": "Pr6 Cu2 Sn2 Se14",
"formula_reduced": "Pr3CuSnSe7",
"formula_anonymous": "ABC3D7",
"energy": -132.00501905,
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"spacegroup": 173
},
{
"id": "mp-1071051",
"created_at": "2022-09-04T14:39:48.462313Z",
"structure_string": "Nd1 Mg1 Cu4\n1.0\n0.000000 3.649311 3.649311\n3.649311 0.000000 3.649311\n3.649311 3.649311 0.000000\nNd Mg Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.622830 0.622830 0.131509 Cu\n0.622830 0.131509 0.622830 Cu\n0.131509 0.622830 0.622830 Cu\n0.622830 0.622830 0.622830 Cu\n",
"nsites": 6,
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"density": 7.221885027715322,
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"volume": 97.19918518073574,
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"formula_full": "Nd1 Mg1 Cu4",
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"spacegroup": 216
},
{
"id": "mp-1193525",
"created_at": "2022-09-04T14:39:13.882621Z",
"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
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"elements": [
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"density_atomic": 0.046056184958651485,
"volume": 607.9530908853601,
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"formula_full": "U4 Br4 O20",
"formula_reduced": "UBrO5",
"formula_anonymous": "ABC5",
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{
"id": "mp-1224076",
"created_at": "2022-09-04T14:39:25.684672Z",
"structure_string": "In4 Ag2 S6 Cl2\n1.0\n6.677723 -3.938389 0.000000\n6.677723 3.938389 0.000000\n4.354939 0.000000 6.413845\nIn Ag S Cl\n4 2 6 2\ndirect\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.085713 0.085713 0.085713 Ag\n0.914287 0.914287 0.914287 Ag\n0.741369 0.289248 0.741369 S\n0.289248 0.741369 0.741369 S\n0.741369 0.741369 0.289248 S\n0.258631 0.710752 0.258631 S\n0.710752 0.258631 0.258631 S\n0.258631 0.258631 0.710752 S\n0.753465 0.753465 0.753465 Cl\n0.246535 0.246535 0.246535 Cl\n",
"nsites": 14,
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"Cl"
],
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"volume": 337.36145869224197,
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"formula_full": "In4 Ag2 S6 Cl2",
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"formula_anonymous": "ABC2D3",
"energy": -57.53545481000001,
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{
"id": "mp-625632",
"created_at": "2022-09-04T14:39:21.052911Z",
"structure_string": "H36 Br4 O16\n1.0\n11.332273 0.000000 0.000000\n0.000000 7.227616 0.000000\n0.000000 2.735215 7.466590\nH Br O\n36 4 16\ndirect\n0.681954 0.659637 0.049162 H\n0.819327 0.653198 0.083980 H\n0.181954 0.340363 0.950838 H\n0.319327 0.346802 0.916020 H\n0.828127 0.053769 0.129214 H\n0.747663 0.924971 0.037777 H\n0.328127 0.946231 0.870786 H\n0.247663 0.075029 0.962223 H\n0.748330 0.193214 0.946171 H\n0.746837 0.336191 0.683785 H\n0.818223 0.445435 0.793583 H\n0.318223 0.554565 0.206417 H\n0.248330 0.806786 0.053829 H\n0.246837 0.663809 0.316215 H\n0.681635 0.313002 0.422491 H\n0.818294 0.361324 0.415408 H\n0.181635 0.686998 0.577509 H\n0.318294 0.638676 0.584592 H\n0.853856 0.872272 0.479778 H\n0.769601 0.024521 0.522979 H\n0.353856 0.127728 0.520222 H\n0.269601 0.975479 0.477021 H\n0.597134 0.649065 0.393421 H\n0.680278 0.810086 0.479332 H\n0.097134 0.350935 0.606579 H\n0.180278 0.189914 0.520668 H\n0.489979 0.558193 0.730316 H\n0.453106 0.358146 0.708594 H\n0.953106 0.641854 0.291406 H\n0.989979 0.441807 0.269684 H\n0.493816 0.009306 0.068693 H\n0.395902 0.017674 0.208280 H\n0.550363 0.871404 0.341146 H\n0.895902 0.982326 0.791720 H\n0.993816 0.990694 0.931307 H\n0.050363 0.128596 0.658854 H\n0.497728 0.033281 0.754952 Br\n0.997728 0.966719 0.245048 Br\n0.535812 0.476851 0.235738 Br\n0.035812 0.523149 0.764262 Br\n0.755902 0.736842 0.010220 O\n0.255902 0.263158 0.989780 O\n0.750424 0.060079 0.064466 O\n0.250424 0.939921 0.935534 O\n0.746021 0.367893 0.797325 O\n0.246021 0.632107 0.202675 O\n0.756206 0.274304 0.492476 O\n0.256206 0.725696 0.507524 O\n0.779403 0.880905 0.541918 O\n0.279403 0.119095 0.458082 O\n0.595976 0.761806 0.441938 O\n0.095976 0.238194 0.558062 O\n0.421284 0.478981 0.726064 O\n0.921284 0.521019 0.273936 O\n0.480209 0.004806 0.193049 O\n0.980209 0.995194 0.806951 O\n",
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"formula_full": "H36 Br4 O16",
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{
"id": "mp-755322",
"created_at": "2022-09-04T14:39:17.286390Z",
"structure_string": "Ba2 Na12 O8\n1.0\n8.151021 0.000000 0.000000\n0.000000 8.151021 0.000000\n0.000000 0.000000 5.706589\nBa Na O\n2 12 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.286935 0.286935 0.500000 Na\n0.713065 0.286935 0.500000 Na\n0.000000 0.500000 0.474344 Na\n0.000000 0.500000 0.974344 Na\n0.286935 0.713065 0.500000 Na\n0.713065 0.713065 0.500000 Na\n0.786935 0.786935 0.000000 Na\n0.213065 0.786935 0.000000 Na\n0.500000 0.000000 0.025656 Na\n0.500000 0.000000 0.525656 Na\n0.786935 0.213065 0.000000 Na\n0.213065 0.213065 0.000000 Na\n0.000000 0.268530 0.731503 O\n0.768530 0.500000 0.231503 O\n0.231470 0.500000 0.231503 O\n0.000000 0.731470 0.731503 O\n0.500000 0.768530 0.768497 O\n0.731470 0.000000 0.268497 O\n0.268530 0.000000 0.268497 O\n0.500000 0.231470 0.768497 O\n",
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{
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"structure_string": "Nb1 Ni3\n1.0\n0.000000 2.929398 2.929398\n2.929398 0.000000 2.929398\n2.929398 2.929398 0.000000\nNb Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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"structure_string": "Mg8 V8 Si12 O48\n1.0\n-5.860146 5.860146 5.951182\n5.860146 -5.860146 5.951182\n5.860146 5.860146 -5.951182\nMg V Si O\n8 8 12 48\ndirect\n0.245578 0.875000 0.870578 Mg\n0.125000 0.495578 0.870578 Mg\n0.625000 0.254422 0.129422 Mg\n0.004422 0.375000 0.129422 Mg\n0.504422 0.375000 0.629422 Mg\n0.625000 0.754422 0.629422 Mg\n0.125000 0.995578 0.370578 Mg\n0.745578 0.875000 0.370578 Mg\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.625000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.749187 0.375000 0.874187 Si\n0.625000 0.499187 0.374187 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.250813 0.625813 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.249187 0.375000 0.374187 Si\n0.750000 0.250000 0.500000 Si\n0.500813 0.875000 0.125813 Si\n0.125000 0.750813 0.125813 Si\n0.625000 0.999187 0.874187 Si\n0.000813 0.875000 0.625813 Si\n0.752847 0.514340 0.826800 O\n0.676047 0.002847 0.738507 O\n0.264340 0.937540 0.261493 O\n0.567492 0.221699 0.454219 O\n0.682508 0.636727 0.154207 O\n0.857508 0.918703 0.624933 O\n0.956230 0.831297 0.438805 O\n0.863273 0.817492 0.845793 O\n0.668703 0.543770 0.561195 O\n0.278301 0.932508 0.545781 O\n0.581297 0.642492 0.375067 O\n0.971699 0.017481 0.154207 O\n0.267425 0.206230 0.624933 O\n0.982575 0.107508 0.438805 O\n0.386727 0.732519 0.454219 O\n0.687540 0.926047 0.173200 O\n0.985660 0.747153 0.173200 O\n0.497153 0.823953 0.261493 O\n0.767481 0.113273 0.545781 O\n0.562460 0.235660 0.738507 O\n0.392492 0.517425 0.561195 O\n0.573953 0.812460 0.826800 O\n0.482519 0.528301 0.845793 O\n0.293770 0.232575 0.375067 O\n0.997153 0.735660 0.673200 O\n0.073953 0.247153 0.761493 O\n0.485660 0.312460 0.238507 O\n0.182508 0.028301 0.045781 O\n0.067492 0.613273 0.345793 O\n0.892492 0.331297 0.875067 O\n0.793770 0.418703 0.061195 O\n0.886727 0.432508 0.654207 O\n0.081297 0.706230 0.938805 O\n0.471699 0.317492 0.954219 O\n0.168703 0.607508 0.124933 O\n0.778301 0.232519 0.345793 O\n0.482575 0.043770 0.875067 O\n0.767425 0.142492 0.061195 O\n0.363273 0.517481 0.045781 O\n0.062460 0.323953 0.326800 O\n0.764340 0.502847 0.326800 O\n0.252847 0.426047 0.238507 O\n0.982519 0.136727 0.954219 O\n0.187540 0.014340 0.761493 O\n0.357508 0.732575 0.938805 O\n0.176047 0.437540 0.673200 O\n0.267481 0.721699 0.654207 O\n0.456230 0.017425 0.124933 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si-V",
"density": 3.467326082616223,
"density_atomic": 0.09296800176908972,
"volume": 817.485570882397,
"volume_molar": 6.477648917266779,
"formula_full": "Mg8 V8 Si12 O48",
"formula_reduced": "Mg2V2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -608.84294885,
"energy_per_atom": -8.011091432236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.26694885,
"band_gap": 1.7534999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.874000Z",
"spacegroup": 142
},
{
"id": "mp-1179595",
"created_at": "2022-09-04T14:39:44.007480Z",
"structure_string": "Sb6 O28\n1.0\n14.943285 0.000000 0.000000\n0.000000 5.856034 0.000000\n0.000000 1.838560 5.568227\nSb O\n6 28\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.570727 0.651558 0.613044 Sb\n0.070727 0.348442 0.386956 Sb\n0.429273 0.348442 0.386956 Sb\n0.929273 0.651558 0.613044 Sb\n0.750000 0.131875 0.995632 O\n0.250000 0.868125 0.004368 O\n0.750000 0.659029 0.826298 O\n0.250000 0.340971 0.173702 O\n0.512428 0.220344 0.208363 O\n0.012428 0.779656 0.791637 O\n0.487572 0.779656 0.791637 O\n0.987572 0.220344 0.208363 O\n0.347446 0.147145 0.604553 O\n0.847446 0.852855 0.395447 O\n0.652554 0.852855 0.395447 O\n0.152554 0.147145 0.604553 O\n0.325460 0.489195 0.124585 O\n0.825460 0.510805 0.875415 O\n0.674540 0.510805 0.875415 O\n0.174540 0.489195 0.124585 O\n0.521467 0.314584 0.675128 O\n0.021467 0.685416 0.324872 O\n0.478533 0.685416 0.324872 O\n0.978533 0.314584 0.675128 O\n0.373366 0.069672 0.978708 O\n0.873366 0.930328 0.021292 O\n0.626634 0.930328 0.021292 O\n0.126634 0.069672 0.978708 O\n0.708793 0.361046 0.409345 O\n0.208793 0.638954 0.590655 O\n0.291207 0.638954 0.590655 O\n0.791207 0.361046 0.409345 O\n",
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"elements": [
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],
"chemical_system": "O-Sb",
"density": 4.016317180400531,
"density_atomic": 0.06977700365911489,
"volume": 487.2665522598521,
"volume_molar": 8.630552251025664,
"formula_full": "Sb6 O28",
"formula_reduced": "Sb3O14",
"formula_anonymous": "A3B14",
"energy": -170.72433869,
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"updated_at": "2021-11-28T01:34:23.874000Z",
"spacegroup": 11
},
{
"id": "mp-11514",
"created_at": "2022-09-04T14:39:30.174330Z",
"structure_string": "Nb1 Pt2\n1.0\n-1.413044 2.006258 4.287846\n1.413044 -2.006258 4.287846\n1.413044 2.006258 -4.287846\nNb Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.335567 0.335567 0.000000 Pt\n0.664433 0.664433 0.000000 Pt\n",
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],
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"formula_full": "Nb1 Pt2",
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"updated_at": "2021-11-28T01:34:23.874000Z",
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}
]
}