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"results": [
{
"id": "mp-1245532",
"created_at": "2022-09-04T14:46:13.970696Z",
"structure_string": "Li4 Sb4 N8\n1.0\n5.784138 0.000000 0.000000\n0.000000 6.961371 0.000000\n0.000000 0.000000 5.447580\nLi Sb N\n4 4 8\ndirect\n0.583201 0.374777 0.000636 Li\n0.416799 0.625223 0.500636 Li\n0.916799 0.874777 0.500636 Li\n0.083201 0.125223 0.000636 Li\n0.581156 0.873987 0.004180 Sb\n0.418844 0.126013 0.504180 Sb\n0.918844 0.373987 0.504180 Sb\n0.081156 0.626013 0.004180 Sb\n0.587909 0.364513 0.390321 N\n0.412091 0.635487 0.890321 N\n0.912091 0.864513 0.890321 N\n0.087909 0.135487 0.390321 N\n0.565346 0.884613 0.374863 N\n0.434654 0.115387 0.874863 N\n0.934654 0.384613 0.874863 N\n0.065346 0.615387 0.374863 N\n",
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{
"id": "mp-1195263",
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"structure_string": "Ca8 Te8 O24\n1.0\n0.000000 6.551254 0.000000\n0.000000 0.000000 8.234910\n13.777608 0.000000 0.000000\nCa Te O\n8 8 24\ndirect\n0.390355 0.413037 0.073290 Ca\n0.609645 0.586963 0.573290 Ca\n0.390355 0.086963 0.573290 Ca\n0.609645 0.913037 0.073290 Ca\n0.888859 0.312263 0.135826 Ca\n0.111141 0.687737 0.635826 Ca\n0.888859 0.187737 0.635826 Ca\n0.111141 0.812263 0.135826 Ca\n0.409419 0.168860 0.265101 Te\n0.590581 0.831140 0.765101 Te\n0.409419 0.331140 0.765101 Te\n0.590581 0.668860 0.265101 Te\n0.912002 0.944207 0.442789 Te\n0.087998 0.055793 0.942789 Te\n0.912002 0.555793 0.942789 Te\n0.087998 0.444207 0.442789 Te\n0.206511 0.311561 0.216173 O\n0.793489 0.688439 0.716173 O\n0.206511 0.188439 0.716173 O\n0.793489 0.811561 0.216173 O\n0.564814 0.173902 0.146651 O\n0.435186 0.826098 0.646651 O\n0.564814 0.326098 0.646651 O\n0.435186 0.673902 0.146651 O\n0.290751 0.964613 0.245706 O\n0.709249 0.035387 0.745706 O\n0.290751 0.535387 0.745706 O\n0.709249 0.464613 0.245706 O\n0.704435 0.076817 0.495772 O\n0.295565 0.923183 0.995772 O\n0.704435 0.423183 0.995772 O\n0.295565 0.576817 0.495772 O\n0.068346 0.947343 0.559840 O\n0.931654 0.052657 0.059840 O\n0.068346 0.552657 0.059840 O\n0.931654 0.447343 0.559840 O\n0.802615 0.734306 0.459259 O\n0.197385 0.265694 0.959259 O\n0.802615 0.765694 0.959259 O\n0.197385 0.234306 0.459259 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-O-Te",
"density": 3.854643236960351,
"density_atomic": 0.053814941473790935,
"volume": 743.2879959459007,
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"formula_full": "Ca8 Te8 O24",
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"spacegroup": 29
},
{
"id": "mp-1199460",
"created_at": "2022-09-04T14:46:13.831747Z",
"structure_string": "B48 Cl48\n1.0\n12.599810 0.000000 0.000000\n0.000000 12.599810 0.000000\n0.000000 0.000000 12.599810\nB Cl\n48 48\ndirect\n0.404239 0.077883 0.440202 B\n0.595761 0.577883 0.059798 B\n0.095761 0.922117 0.940202 B\n0.904239 0.422117 0.559798 B\n0.440202 0.404239 0.077883 B\n0.059798 0.595761 0.577883 B\n0.940202 0.095761 0.922117 B\n0.559798 0.904239 0.422117 B\n0.077883 0.440202 0.404239 B\n0.577883 0.059798 0.595761 B\n0.922117 0.940202 0.095761 B\n0.422117 0.559798 0.904239 B\n0.595761 0.922117 0.559798 B\n0.404239 0.422117 0.940202 B\n0.904239 0.077883 0.059798 B\n0.095761 0.577883 0.440202 B\n0.559798 0.595761 0.922117 B\n0.940202 0.404239 0.422117 B\n0.059798 0.904239 0.077883 B\n0.440202 0.095761 0.577883 B\n0.922117 0.559798 0.595761 B\n0.422117 0.940202 0.404239 B\n0.077883 0.059798 0.904239 B\n0.577883 0.440202 0.095761 B\n0.034945 0.369108 0.524573 B\n0.965055 0.869108 0.975427 B\n0.465055 0.630892 0.024573 B\n0.534945 0.130892 0.475427 B\n0.524573 0.034945 0.369108 B\n0.975427 0.965055 0.869108 B\n0.024573 0.465055 0.630892 B\n0.475427 0.534945 0.130892 B\n0.369108 0.524573 0.034945 B\n0.869108 0.975427 0.965055 B\n0.630892 0.024573 0.465055 B\n0.130892 0.475427 0.534945 B\n0.965055 0.630892 0.475427 B\n0.034945 0.130892 0.024573 B\n0.534945 0.369108 0.975427 B\n0.465055 0.869108 0.524573 B\n0.475427 0.965055 0.630892 B\n0.024573 0.034945 0.130892 B\n0.975427 0.534945 0.369108 B\n0.524573 0.465055 0.869108 B\n0.630892 0.475427 0.965055 B\n0.130892 0.024573 0.034945 B\n0.369108 0.975427 0.534945 B\n0.869108 0.524573 0.465055 B\n0.306970 0.156563 0.379485 Cl\n0.693030 0.656563 0.120515 Cl\n0.193030 0.843437 0.879485 Cl\n0.806970 0.343437 0.620515 Cl\n0.379485 0.306970 0.156563 Cl\n0.120515 0.693030 0.656563 Cl\n0.879485 0.193030 0.843437 Cl\n0.620515 0.806970 0.343437 Cl\n0.156563 0.379485 0.306970 Cl\n0.656563 0.120515 0.693030 Cl\n0.843437 0.879485 0.193030 Cl\n0.343437 0.620515 0.806970 Cl\n0.693030 0.843437 0.620515 Cl\n0.306970 0.343437 0.879485 Cl\n0.806970 0.156563 0.120515 Cl\n0.193030 0.656563 0.379485 Cl\n0.620515 0.693030 0.843437 Cl\n0.879485 0.306970 0.343437 Cl\n0.120515 0.806970 0.156563 Cl\n0.379485 0.193030 0.656563 Cl\n0.843437 0.620515 0.693030 Cl\n0.343437 0.879485 0.306970 Cl\n0.156563 0.120515 0.806970 Cl\n0.656563 0.379485 0.193030 Cl\n0.069272 0.235980 0.548144 Cl\n0.930728 0.735980 0.951856 Cl\n0.430728 0.764020 0.048144 Cl\n0.569272 0.264020 0.451856 Cl\n0.548144 0.069272 0.235980 Cl\n0.951856 0.930728 0.735980 Cl\n0.048144 0.430728 0.764020 Cl\n0.451856 0.569272 0.264020 Cl\n0.235980 0.548144 0.069272 Cl\n0.735980 0.951856 0.930728 Cl\n0.764020 0.048144 0.430728 Cl\n0.264020 0.451856 0.569272 Cl\n0.930728 0.764020 0.451856 Cl\n0.069272 0.264020 0.048144 Cl\n0.569272 0.235980 0.951856 Cl\n0.430728 0.735980 0.548144 Cl\n0.451856 0.930728 0.764020 Cl\n0.048144 0.069272 0.264020 Cl\n0.951856 0.569272 0.235980 Cl\n0.548144 0.430728 0.735980 Cl\n0.764020 0.451856 0.930728 Cl\n0.264020 0.048144 0.069272 Cl\n0.235980 0.951856 0.569272 Cl\n0.735980 0.548144 0.430728 Cl\n",
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"elements": [
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"density": 1.8434931388811349,
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"volume": 2000.2855081645732,
"volume_molar": 12.54791759411999,
"formula_full": "B48 Cl48",
"formula_reduced": "BCl",
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"energy": -499.99694484,
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"updated_at": "2021-11-28T01:37:27.679000Z",
"spacegroup": 205
},
{
"id": "mp-1213860",
"created_at": "2022-09-04T14:46:13.873743Z",
"structure_string": "Cd2 Ga2 Ag4 S8\n1.0\n0.000000 0.000000 -6.750803\n0.000000 -7.124403 0.000000\n-7.819135 0.000000 0.000000\nCd Ga Ag S\n2 2 4 8\ndirect\n0.507311 0.348587 0.000000 Cd\n0.007311 0.651413 0.500000 Cd\n0.999774 0.670858 0.000000 Ga\n0.499774 0.329142 0.500000 Ga\n0.514484 0.825357 0.750463 Ag\n0.014484 0.174643 0.749537 Ag\n0.014484 0.174643 0.250463 Ag\n0.514484 0.825357 0.249537 Ag\n0.889724 0.362504 0.000000 S\n0.389724 0.637496 0.500000 S\n0.890608 0.831838 0.763911 S\n0.390608 0.168162 0.736089 S\n0.390608 0.168162 0.263911 S\n0.890608 0.831838 0.236089 S\n0.345507 0.674696 0.000000 S\n0.845507 0.325304 0.500000 S\n",
"nsites": 16,
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"elements": [
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"density": 4.646328005089185,
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"formula_full": "Cd2 Ga2 Ag4 S8",
"formula_reduced": "CdGa(AgS2)2",
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"energy": -62.1121353,
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{
"id": "mp-1201894",
"created_at": "2022-09-04T14:46:13.953753Z",
"structure_string": "P4 H34 C12 N2 O4\n1.0\n5.989167 -0.019053 0.042158\n0.441301 9.551278 2.552509\n0.004871 0.282008 11.000337\nP H C N O\n4 34 12 2 4\ndirect\n0.828746 0.918935 0.307788 P\n0.171254 0.081065 0.692212 P\n0.848480 0.547632 0.777119 P\n0.151520 0.452368 0.222881 P\n0.976067 0.712291 0.527634 H\n0.023933 0.287709 0.472366 H\n0.750951 0.674805 0.354874 H\n0.249049 0.325195 0.645126 H\n0.529522 0.770795 0.407308 H\n0.470478 0.229205 0.592692 H\n0.546257 0.591009 0.625316 H\n0.453743 0.408991 0.374684 H\n0.776139 0.493111 0.583823 H\n0.223861 0.506889 0.416177 H\n0.789600 0.048552 0.461480 H\n0.210400 0.951448 0.538520 H\n0.770310 0.161906 0.303677 H\n0.229690 0.838094 0.696323 H\n0.535383 0.061073 0.372142 H\n0.464617 0.938927 0.627858 H\n0.751870 0.859044 0.115178 H\n0.248130 0.140956 0.884822 H\n0.516457 0.954383 0.159077 H\n0.483543 0.045617 0.840923 H\n0.763303 0.044144 0.092791 H\n0.236697 0.955856 0.907209 H\n0.782008 0.782774 0.795019 H\n0.217992 0.217226 0.204981 H\n0.546537 0.675393 0.851092 H\n0.453463 0.324607 0.148908 H\n0.794353 0.652937 0.946318 H\n0.205647 0.347063 0.053682 H\n0.787623 0.298760 0.820132 H\n0.212377 0.701240 0.179868 H\n0.785856 0.358832 0.959413 H\n0.214144 0.641168 0.040587 H\n0.543798 0.391983 0.858399 H\n0.456202 0.608017 0.141601 H\n0.712617 0.755308 0.405765 C\n0.287383 0.244692 0.594235 C\n0.729547 0.586773 0.616808 C\n0.270453 0.413227 0.383192 C\n0.718331 0.060902 0.366883 C\n0.281669 0.939098 0.633117 C\n0.699235 0.945828 0.154479 C\n0.300765 0.054172 0.845521 C\n0.729443 0.677572 0.848892 C\n0.270557 0.322428 0.151108 C\n0.726895 0.383220 0.860733 C\n0.273105 0.616780 0.139267 C\n0.805665 0.719032 0.533865 N\n0.194335 0.280968 0.466135 N\n0.080535 0.909020 0.303859 O\n0.919465 0.090980 0.696141 O\n0.100260 0.540369 0.778178 O\n0.899740 0.459631 0.221822 O\n",
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"formula_full": "P4 H34 C12 N2 O4",
"formula_reduced": "P2H17C6NO2",
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},
{
"id": "mp-849424",
"created_at": "2022-09-04T14:46:13.895041Z",
"structure_string": "Li2 Cu4 P6 H4 O20\n1.0\n7.547885 0.000000 0.000000\n2.604100 7.086433 0.000000\n2.659710 1.236556 7.845085\nLi Cu P H O\n2 4 6 4 20\ndirect\n0.090543 0.301182 0.334280 Li\n0.909457 0.698818 0.665720 Li\n0.576232 0.699108 0.002433 Cu\n0.370847 0.574191 0.406967 Cu\n0.629153 0.425809 0.593033 Cu\n0.423768 0.300892 0.997567 Cu\n0.126859 0.704342 0.079557 P\n0.717170 0.253476 0.288760 P\n0.736692 0.831070 0.328410 P\n0.263308 0.168930 0.671590 P\n0.282830 0.746524 0.711240 P\n0.873141 0.295658 0.920443 P\n0.246790 0.015394 0.151284 H\n0.394360 0.001697 0.246802 H\n0.605640 0.998303 0.753198 H\n0.753210 0.984606 0.848716 H\n0.289416 0.098734 0.196485 O\n0.146095 0.494070 0.126431 O\n0.887642 0.223849 0.117372 O\n0.275481 0.777234 0.109143 O\n0.541899 0.408013 0.244256 O\n0.665571 0.056233 0.350554 O\n0.912003 0.832903 0.156081 O\n0.185406 0.290709 0.525363 O\n0.573478 0.800360 0.283670 O\n0.810483 0.281603 0.414207 O\n0.189517 0.718397 0.585793 O\n0.426522 0.199640 0.716330 O\n0.814594 0.709291 0.474637 O\n0.087997 0.167097 0.843919 O\n0.334429 0.943767 0.649446 O\n0.458101 0.591987 0.755744 O\n0.724519 0.222766 0.890857 O\n0.112358 0.776151 0.882628 O\n0.853905 0.505930 0.873569 O\n0.710584 0.901266 0.803515 O\n",
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"formula_full": "Li2 Cu4 P6 H4 O20",
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},
{
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"structure_string": "Yb1 Fe2 Si2\n1.0\n-1.989628 1.989628 4.742757\n1.989628 -1.989628 4.742757\n1.989628 1.989628 -4.742757\nYb Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.636612 0.636612 0.000000 Si\n0.363388 0.363388 0.000000 Si\n",
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{
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},
{
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{
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{
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{
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]
}