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{
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"results": [
{
"id": "mp-1147648",
"created_at": "2022-09-04T14:40:32.606716Z",
"structure_string": "Sr2 Co1 Se1 O2\n1.0\n4.041310 0.000000 0.000000\n0.000000 4.041310 0.000000\n0.000000 0.000000 6.942435\nSr Co Se O\n2 1 1 2\ndirect\n0.500000 0.500000 0.739598 Sr\n0.500000 0.500000 0.260402 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1174529",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440168 2.619148 0.000000\n-1.440168 2.619148 0.000000\n0.000000 2.330186 34.509449\nLi Mn Co O\n8 2 4 14\ndirect\n0.714426 0.714426 0.929122 Li\n0.147700 0.147700 0.781389 Li\n0.568455 0.568455 0.643699 Li\n0.999763 0.999763 0.500367 Li\n0.427290 0.427290 0.357355 Li\n0.858405 0.858405 0.214370 Li\n0.280718 0.280718 0.074076 Li\n0.857126 0.857126 0.713519 Li\n0.997321 0.997321 0.000635 Mn\n0.432391 0.432391 0.857380 Mn\n0.287012 0.287012 0.570713 Co\n0.713511 0.713511 0.428909 Co\n0.142799 0.142799 0.285765 Co\n0.571028 0.571028 0.143325 Co\n0.381442 0.381442 0.967203 O\n0.802867 0.802867 0.826301 O\n0.217728 0.217728 0.677023 O\n0.643886 0.643886 0.538497 O\n0.066499 0.066499 0.396452 O\n0.504674 0.504674 0.253068 O\n0.924119 0.924119 0.110442 O\n0.054270 0.054270 0.890423 O\n0.497824 0.497824 0.750063 O\n0.930673 0.930673 0.601530 O\n0.360987 0.360987 0.461178 O\n0.780948 0.780948 0.318362 O\n0.219432 0.219432 0.175501 O\n0.616704 0.616704 0.033333 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"updated_at": "2021-11-28T01:34:53.446000Z",
"spacegroup": 8
},
{
"id": "mp-757275",
"created_at": "2022-09-04T14:40:31.225251Z",
"structure_string": "Li8 Mn8 F24\n1.0\n10.186736 0.000000 0.000000\n0.000000 7.133177 0.000000\n0.000000 3.264916 7.172977\nLi Mn F\n8 8 24\ndirect\n0.982232 0.247885 0.158632 Li\n0.517768 0.747885 0.158632 Li\n0.257622 0.211180 0.510895 Li\n0.757622 0.288820 0.489105 Li\n0.242378 0.711180 0.510895 Li\n0.742378 0.788820 0.489105 Li\n0.482232 0.252115 0.841368 Li\n0.017768 0.752115 0.841368 Li\n0.764181 0.031231 0.010167 Mn\n0.735819 0.531231 0.010167 Mn\n0.508711 0.151607 0.275270 Mn\n0.991289 0.651607 0.275270 Mn\n0.008711 0.348393 0.724730 Mn\n0.491289 0.848393 0.724730 Mn\n0.264181 0.468769 0.989833 Mn\n0.235819 0.968769 0.989833 Mn\n0.397822 0.088083 0.075913 F\n0.132844 0.232847 0.994812 F\n0.901875 0.982498 0.220021 F\n0.102178 0.588083 0.075913 F\n0.367156 0.732847 0.994812 F\n0.598125 0.482498 0.220021 F\n0.333909 0.321026 0.267610 F\n0.873369 0.375076 0.282211 F\n0.624958 0.088926 0.510378 F\n0.166091 0.821026 0.267610 F\n0.626631 0.875076 0.282211 F\n0.124958 0.411074 0.489622 F\n0.875042 0.588926 0.510378 F\n0.373369 0.124924 0.717789 F\n0.833909 0.178974 0.732390 F\n0.375042 0.911074 0.489622 F\n0.126631 0.624924 0.717789 F\n0.666091 0.678974 0.732390 F\n0.401875 0.517502 0.779979 F\n0.632844 0.267153 0.005188 F\n0.897822 0.411917 0.924087 F\n0.098125 0.017502 0.779979 F\n0.867156 0.767153 0.005188 F\n0.602178 0.911917 0.924087 F\n",
"nsites": 40,
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"formula_full": "Li8 Mn8 F24",
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"updated_at": "2021-11-28T01:35:07.509000Z",
"spacegroup": 14
},
{
"id": "mp-1191242",
"created_at": "2022-09-04T14:40:31.963620Z",
"structure_string": "Na2 Cu3 Bi2 As2 O13\n1.0\n0.000000 5.227287 0.000000\n-4.505569 2.613643 2.124089\n4.454818 2.613643 11.575835\nNa Cu Bi As O\n2 3 2 2 13\ndirect\n0.931429 0.751666 0.575853 Na\n0.258948 0.248334 0.424147 Na\n0.995456 0.000000 0.000000 Cu\n0.699155 0.809415 0.831769 Cu\n0.340339 0.190585 0.168231 Cu\n0.342183 0.416196 0.897751 Bi\n0.656131 0.583804 0.102249 Bi\n0.115521 0.086912 0.716146 As\n0.918579 0.913088 0.283854 As\n0.920983 0.293063 0.823501 O\n0.037547 0.706937 0.176499 O\n0.065906 0.790170 0.743470 O\n0.599546 0.209830 0.256530 O\n0.013900 0.245178 0.596005 O\n0.855082 0.754822 0.403995 O\n0.490892 0.972737 0.711012 O\n0.174642 0.027263 0.288988 O\n0.098473 0.237144 0.060946 O\n0.396562 0.762856 0.939054 O\n0.588377 0.261127 0.043451 O\n0.892954 0.738873 0.956549 O\n0.467295 0.500000 0.500000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Cu",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Cu-Na-O",
"density": 5.219418303038714,
"density_atomic": 0.06830266633474931,
"volume": 322.09577137411685,
"volume_molar": 8.816845788253229,
"formula_full": "Na2 Cu3 Bi2 As2 O13",
"formula_reduced": "Na2Cu3Bi2As2O13",
"formula_anonymous": "A2B2C2D3E13",
"energy": -127.70806276,
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},
{
"id": "mp-758082",
"created_at": "2022-09-04T14:40:31.964406Z",
"structure_string": "Ti3 Co1 Sn2 P6 O24\n1.0\n7.948888 -4.328985 0.000000\n7.948888 4.328985 0.000000\n5.591312 0.000000 7.117735\nTi Co Sn P O\n3 1 2 6 24\ndirect\n0.647897 0.647897 0.647897 Ti\n0.855349 0.855349 0.855349 Ti\n0.348515 0.348515 0.348515 Ti\n0.150040 0.150040 0.150040 Co\n0.012435 0.012435 0.012435 Sn\n0.497440 0.497440 0.497440 Sn\n0.958437 0.249109 0.537273 P\n0.537273 0.958437 0.249109 P\n0.249109 0.537273 0.958437 P\n0.746710 0.465950 0.037727 P\n0.465950 0.037727 0.746710 P\n0.037727 0.746710 0.465950 P\n0.502315 0.129228 0.284130 O\n0.284130 0.502315 0.129228 O\n0.129228 0.284130 0.502315 O\n0.935732 0.075571 0.721064 O\n0.979357 0.222290 0.375553 O\n0.777738 0.422016 0.574284 O\n0.721064 0.935732 0.075571 O\n0.574284 0.777738 0.422016 O\n0.787548 0.629353 0.003092 O\n0.422016 0.574284 0.777738 O\n0.916779 0.281385 0.056559 O\n0.629353 0.003092 0.787548 O\n0.375553 0.979357 0.222290 O\n0.075571 0.721064 0.935732 O\n0.571615 0.443798 0.221870 O\n0.222290 0.375553 0.979357 O\n0.443798 0.221870 0.571615 O\n0.281385 0.056559 0.916779 O\n0.221870 0.571615 0.443798 O\n0.003092 0.787548 0.629353 O\n0.056559 0.916779 0.281385 O\n0.875566 0.699872 0.506392 O\n0.699872 0.506392 0.875566 O\n0.506392 0.875566 0.699872 O\n",
"nsites": 36,
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],
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"density": 3.423045019260013,
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"volume": 489.8513048273616,
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"formula_full": "Ti3 Co1 Sn2 P6 O24",
"formula_reduced": "Ti3CoSn2(PO4)6",
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"energy": -288.20369852,
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"spacegroup": 146
},
{
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"structure_string": "Cu4 S16 N4\n1.0\n5.226547 0.000000 0.000000\n0.000000 8.533808 0.000000\n0.000000 0.000000 12.526347\nCu S N\n4 16 4\ndirect\n0.977805 0.642273 0.069543 Cu\n0.522195 0.357727 0.569543 Cu\n0.477805 0.857727 0.930457 Cu\n0.022195 0.142273 0.430457 Cu\n0.623785 0.800039 0.099058 S\n0.876215 0.199961 0.599058 S\n0.123785 0.699961 0.900942 S\n0.376215 0.300039 0.400942 S\n0.366062 0.648343 0.161197 S\n0.133938 0.351657 0.661197 S\n0.866062 0.851657 0.838803 S\n0.633938 0.148343 0.338803 S\n0.456989 0.417385 0.098839 S\n0.043011 0.582615 0.598839 S\n0.956989 0.082615 0.901161 S\n0.543011 0.917385 0.401161 S\n0.833251 0.399515 0.097801 S\n0.666749 0.600485 0.597801 S\n0.333251 0.100485 0.902199 S\n0.166749 0.899515 0.402199 S\n0.844119 0.566328 0.339956 N\n0.655881 0.433672 0.839956 N\n0.344119 0.933672 0.660044 N\n0.155881 0.066328 0.160044 N\n",
"nsites": 24,
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"formula_full": "Cu4 S16 N4",
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{
"id": "mp-1097185",
"created_at": "2022-09-04T14:40:31.969796Z",
"structure_string": "Li1 Zn2 Co1\n1.0\n-5.068549 5.093245 7.310917\n5.068549 -5.093245 7.310917\n5.068549 5.093245 -7.310917\nLi Zn Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.259642 0.259642 Zn\n0.000000 0.740358 0.740358 Zn\n0.000000 0.500000 0.500000 Co\n",
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"formula_full": "Li1 Zn2 Co1",
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{
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"created_at": "2022-09-04T14:40:31.234686Z",
"structure_string": "K1 Gd1 Te2\n1.0\n8.319500 -2.269258 0.000000\n8.319500 2.269258 0.000000\n7.700529 0.000000 3.881426\nK Gd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Gd\n0.262723 0.262723 0.262723 Te\n0.737277 0.737277 0.737277 Te\n",
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{
"id": "mp-1044293",
"created_at": "2022-09-04T14:40:31.065388Z",
"structure_string": "V12 Zn4 O28\n1.0\n5.407154 0.000000 0.000000\n0.000000 10.180317 0.000000\n0.000000 0.000000 10.274967\nV Zn O\n12 4 28\ndirect\n0.715336 0.684762 0.970034 V\n0.215336 0.815238 0.029966 V\n0.284664 0.315238 0.470034 V\n0.784664 0.184762 0.529966 V\n0.707110 0.777596 0.250000 V\n0.207110 0.722404 0.750000 V\n0.292890 0.222404 0.750000 V\n0.792890 0.277596 0.250000 V\n0.215336 0.815238 0.470034 V\n0.715336 0.684762 0.529966 V\n0.784664 0.184762 0.970034 V\n0.284664 0.315238 0.029966 V\n0.380812 0.062496 0.250000 Zn\n0.880812 0.437504 0.750000 Zn\n0.619188 0.937504 0.750000 Zn\n0.119188 0.562496 0.250000 Zn\n0.045782 0.291958 0.879386 O\n0.545782 0.208042 0.120614 O\n0.954218 0.708042 0.379386 O\n0.454218 0.791958 0.620614 O\n0.954218 0.708042 0.120614 O\n0.454218 0.791958 0.879386 O\n0.045782 0.291958 0.620614 O\n0.545782 0.208042 0.379386 O\n0.518581 0.282168 0.885657 O\n0.018581 0.217832 0.114343 O\n0.481419 0.717832 0.385657 O\n0.981419 0.782168 0.614343 O\n0.481419 0.717832 0.114343 O\n0.981419 0.782168 0.885657 O\n0.518581 0.282168 0.614343 O\n0.018581 0.217832 0.385657 O\n0.806978 0.441728 0.250000 O\n0.306978 0.058272 0.750000 O\n0.193022 0.558272 0.750000 O\n0.693022 0.941728 0.250000 O\n0.774915 0.035114 0.597872 O\n0.274915 0.464886 0.402128 O\n0.225085 0.964886 0.097872 O\n0.725085 0.535114 0.902128 O\n0.225085 0.964886 0.402128 O\n0.725085 0.535114 0.597872 O\n0.774915 0.035114 0.902128 O\n0.274915 0.464886 0.097872 O\n",
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{
"id": "mp-1046153",
"created_at": "2022-09-04T14:40:32.479780Z",
"structure_string": "Sr2 Mg2 Cu2 P4 O16\n1.0\n5.538734 -0.070836 -1.126330\n-1.513897 6.166587 -2.295054\n-0.118079 0.084218 9.228650\nSr Mg Cu P O\n2 2 2 4 16\ndirect\n0.260341 0.804065 0.059677 Sr\n0.739659 0.195935 0.940323 Sr\n0.989554 0.402047 0.648014 Mg\n0.010446 0.597953 0.351986 Mg\n0.643363 0.849938 0.546829 Cu\n0.356637 0.150062 0.453171 Cu\n0.396379 0.427601 0.242421 P\n0.603621 0.572399 0.757579 P\n0.841766 0.027419 0.301121 P\n0.158234 0.972581 0.698879 P\n0.827123 0.553926 0.880201 O\n0.651175 0.477824 0.208704 O\n0.657331 0.800691 0.750367 O\n0.947868 0.101473 0.680536 O\n0.348825 0.522176 0.791296 O\n0.037064 0.730477 0.588342 O\n0.962936 0.269523 0.411658 O\n0.260176 0.006715 0.874584 O\n0.342669 0.199309 0.249633 O\n0.739824 0.993285 0.125416 O\n0.172877 0.446074 0.119799 O\n0.381604 0.594468 0.404224 O\n0.618396 0.405532 0.595776 O\n0.623086 0.929336 0.355652 O\n0.052132 0.898527 0.319464 O\n0.376914 0.070664 0.644348 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Sr",
"density": 3.8576103387301997,
"density_atomic": 0.08264712631488498,
"volume": 314.59049042963915,
"volume_molar": 7.286570058172,
"formula_full": "Sr2 Mg2 Cu2 P4 O16",
"formula_reduced": "SrMgCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -187.14058154,
"energy_per_atom": -7.197714674615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.14858154,
"band_gap": 0.6575000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.252000Z",
"spacegroup": 2
},
{
"id": "mp-20376",
"created_at": "2022-09-04T14:40:31.991575Z",
"structure_string": "Ce2 B6 O12\n1.0\n4.099062 4.991524 0.000000\n-4.099062 4.991524 0.000000\n0.000000 3.957226 5.199206\nCe B O\n2 6 12\ndirect\n0.797798 0.202202 0.250000 Ce\n0.202202 0.797798 0.750000 Ce\n0.777983 0.222017 0.750000 B\n0.222017 0.777983 0.250000 B\n0.795096 0.658461 0.418023 B\n0.341539 0.204904 0.081977 B\n0.204904 0.341539 0.581977 B\n0.658461 0.795096 0.918023 B\n0.991238 0.219336 0.785623 O\n0.616076 0.788538 0.501021 O\n0.211462 0.383924 0.998979 O\n0.383924 0.211462 0.498979 O\n0.415876 0.788324 0.009729 O\n0.211676 0.584124 0.490271 O\n0.584124 0.211676 0.990271 O\n0.788324 0.415876 0.509729 O\n0.008762 0.780664 0.214377 O\n0.219336 0.991238 0.285623 O\n0.788538 0.616076 0.001021 O\n0.780664 0.008762 0.714377 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"B",
"O"
],
"chemical_system": "B-Ce-O",
"density": 4.191911826825626,
"density_atomic": 0.09400378142160153,
"volume": 212.75739866571064,
"volume_molar": 6.4062750124817285,
"formula_full": "Ce2 B6 O12",
"formula_reduced": "Ce(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -173.81268136,
"energy_per_atom": -8.690634068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.56868135999997,
"band_gap": 0.0389999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.102000Z",
"spacegroup": 15
},
{
"id": "mp-763785",
"created_at": "2022-09-04T14:40:32.954787Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-0.030588 -4.416690 -4.415992\n0.000207 4.511933 -4.511224\n9.094338 0.031238 0.030833\nLi Mn O F\n4 8 4 12\ndirect\n0.000885 0.964547 0.021197 Li\n0.499212 0.035446 0.228974 Li\n0.500684 0.535433 0.521179 Li\n0.999214 0.464486 0.728754 Li\n0.750004 0.500209 0.125104 Mn\n0.249764 0.000066 0.625141 Mn\n0.250170 0.500329 0.124609 Mn\n0.749844 0.000106 0.625155 Mn\n0.000241 0.256319 0.390847 Mn\n0.999794 0.756557 0.358820 Mn\n0.500587 0.243361 0.891159 Mn\n0.500041 0.743561 0.858984 Mn\n0.999239 0.703318 0.138537 O\n0.500919 0.296840 0.111277 O\n0.499079 0.796783 0.638797 O\n0.000656 0.203144 0.611189 O\n0.000665 0.236108 0.149840 F\n0.499349 0.763937 0.100172 F\n0.500465 0.263884 0.649973 F\n0.999155 0.736110 0.600176 F\n0.246077 0.000362 0.368222 F\n0.755106 0.001469 0.369855 F\n0.244848 0.501633 0.380060 F\n0.753763 0.500438 0.381660 F\n0.746152 0.499417 0.868322 F\n0.255213 0.498410 0.869971 F\n0.253901 0.999521 0.881759 F\n0.744976 0.998208 0.880267 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.478965568559734,
"density_atomic": 0.07726380556686303,
"volume": 362.39478232494235,
"volume_molar": 7.794258535179868,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -197.99622124,
"energy_per_atom": -7.0712936157142865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.36022124,
"band_gap": 1.4867,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.999102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.172000Z",
"spacegroup": 62
}
]
}