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{
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"results": [
{
"id": "mp-1245248",
"created_at": "2022-09-04T14:39:19.841352Z",
"structure_string": "Zn50 S50\n1.0\n13.636843 0.397040 -0.121859\n0.335776 13.213290 -1.029398\n-0.148336 -1.075739 13.404467\nZn S\n50 50\ndirect\n0.513787 0.874505 0.283121 Zn\n0.461429 0.644850 0.540355 Zn\n0.358508 0.855102 0.604164 Zn\n0.023695 0.367429 0.231238 Zn\n0.487855 0.169740 0.625400 Zn\n0.889315 0.710099 0.923318 Zn\n0.433822 0.364269 0.135738 Zn\n0.978098 0.745393 0.318254 Zn\n0.023627 0.454784 0.525720 Zn\n0.268285 0.361051 0.898067 Zn\n0.069101 0.047108 0.305294 Zn\n0.116193 0.294596 0.918401 Zn\n0.568183 0.962958 0.532775 Zn\n0.811981 0.159976 0.229376 Zn\n0.949844 0.112147 0.781757 Zn\n0.246157 0.721698 0.532819 Zn\n0.151664 0.000056 0.740097 Zn\n0.684101 0.579837 0.919334 Zn\n0.959562 0.231904 0.093819 Zn\n0.732749 0.278412 0.017100 Zn\n0.932980 0.927673 0.533712 Zn\n0.801607 0.791101 0.335318 Zn\n0.484094 0.724595 0.992465 Zn\n0.379974 0.057818 0.815718 Zn\n0.753701 0.964616 0.967893 Zn\n0.004559 0.206162 0.554395 Zn\n0.726172 0.397005 0.376937 Zn\n0.954116 0.842910 0.147564 Zn\n0.500945 0.628566 0.713220 Zn\n0.710581 0.026051 0.796261 Zn\n0.251924 0.160134 0.132500 Zn\n0.684711 0.715241 0.120100 Zn\n0.935202 0.453561 0.765170 Zn\n0.137695 0.624978 0.256140 Zn\n0.396869 0.482025 0.421903 Zn\n0.828460 0.399424 0.943143 Zn\n0.596433 0.570194 0.228521 Zn\n0.108001 0.710502 0.772720 Zn\n0.637486 0.858737 0.779011 Zn\n0.748354 0.283295 0.699344 Zn\n0.332738 0.420540 0.564139 Zn\n0.167243 0.987269 0.973140 Zn\n0.855421 0.394475 0.133608 Zn\n0.888912 0.714005 0.632229 Zn\n0.225092 0.866983 0.239708 Zn\n0.386182 0.677694 0.376135 Zn\n0.619928 0.332789 0.534855 Zn\n0.540948 0.278197 0.859349 Zn\n0.874833 0.589719 0.335675 Zn\n0.470395 0.119912 0.067168 Zn\n0.299788 0.575340 0.031636 S\n0.917657 0.353092 0.608652 S\n0.107668 0.876832 0.834635 S\n0.752240 0.448859 0.795732 S\n0.596768 0.715277 0.847906 S\n0.123332 0.271625 0.100636 S\n0.532982 0.108731 0.778483 S\n0.829399 0.967776 0.395233 S\n0.816931 0.625348 0.031814 S\n0.563657 0.261952 0.024512 S\n0.107200 0.197611 0.419175 S\n0.156870 0.938137 0.405210 S\n0.524777 0.395092 0.749784 S\n0.597022 0.988026 0.042396 S\n0.572783 0.588306 0.054409 S\n0.104413 0.756782 0.164088 S\n0.998343 0.537778 0.215287 S\n0.393043 0.443364 0.991312 S\n0.085947 0.119388 0.881339 S\n0.628315 0.482919 0.498050 S\n0.166617 0.469580 0.635087 S\n0.990824 0.420891 0.917297 S\n0.542098 0.844666 0.625746 S\n0.017400 0.060932 0.625743 S\n0.396061 0.323051 0.693565 S\n0.795598 0.174058 0.816027 S\n0.334119 0.043602 0.971802 S\n0.753097 0.492857 0.253008 S\n0.216653 0.618528 0.665552 S\n0.394843 0.218627 0.202854 S\n0.072639 0.827653 0.453070 S\n0.905560 0.994065 0.268308 S\n0.423121 0.062286 0.484075 S\n0.548832 0.027520 0.385940 S\n0.232405 0.597667 0.385540 S\n0.296372 0.021110 0.669825 S\n0.330175 0.680000 0.942108 S\n0.460114 0.494851 0.265381 S\n0.945247 0.606074 0.494005 S\n0.655708 0.184605 0.578684 S\n0.563671 0.859633 0.102670 S\n0.952487 0.638832 0.770633 S\n0.821726 0.130592 0.061046 S\n0.169886 0.011532 0.157934 S\n0.096458 0.346718 0.383917 S\n0.644768 0.745302 0.297261 S\n0.899311 0.875593 0.994230 S\n0.820212 0.869783 0.631391 S\n0.376531 0.785235 0.255956 S\n0.795962 0.241346 0.379632 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3744663390711613,
"density_atomic": 0.04169627037115764,
"volume": 2398.2960372679404,
"volume_molar": 14.442876320577744,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.71203432,
"energy_per_atom": -3.3071203432,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.56203432,
"band_gap": 0.7802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
},
{
"id": "mp-1176397",
"created_at": "2022-09-04T14:39:25.909529Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n8.386164 0.000000 0.000000\n-2.032275 8.169449 0.000000\n-3.119983 -3.913335 8.882532\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.499857 0.982509 0.733976 Na\n0.749153 0.755233 0.745680 Na\n0.779902 0.752302 0.267719 Na\n0.577841 0.309861 0.090230 Na\n0.233292 0.250420 0.736864 Na\n0.007510 0.497424 0.746277 Na\n0.242002 0.241918 0.251091 Na\n0.491973 0.003611 0.257265 Na\n0.062409 0.811124 0.650188 Ni\n0.436489 0.689261 0.347846 Ni\n0.558660 0.309579 0.651074 Ni\n0.937838 0.194398 0.348174 Ni\n0.195625 0.946829 0.421449 P\n0.688465 0.439899 0.420159 P\n0.303203 0.555124 0.576929 P\n0.805409 0.054218 0.578660 P\n0.237141 0.986787 0.930651 C\n0.266725 0.518411 0.070351 C\n0.730166 0.482791 0.927997 C\n0.767054 0.012836 0.068244 C\n0.676926 0.926123 0.928280 O\n0.913026 0.972707 0.674734 O\n0.838083 0.585198 0.570067 O\n0.439417 0.685883 0.544207 O\n0.064445 0.819815 0.459608 O\n0.661536 0.906409 0.424844 O\n0.285380 0.847968 0.331879 O\n0.584808 0.520625 0.319536 O\n0.757538 0.320925 0.320667 O\n0.721397 0.969103 0.167959 O\n0.220922 0.472479 0.168017 O\n0.410057 0.663075 0.131539 O\n0.908639 0.156272 0.126159 O\n0.808265 0.568761 0.067591 O\n0.183921 0.430396 0.930098 O\n0.093850 0.842646 0.867816 O\n0.587439 0.335760 0.866959 O\n0.778814 0.527411 0.830069 O\n0.290912 0.038944 0.837761 O\n0.223464 0.663598 0.673074 O\n0.408377 0.474042 0.675324 O\n0.718051 0.154474 0.671223 O\n0.339731 0.094711 0.575860 O\n0.937418 0.189575 0.546492 O\n0.552155 0.312104 0.455171 O\n0.157764 0.407938 0.426212 O\n0.087793 0.027859 0.325880 O\n0.322210 0.073867 0.072472 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.8340654204684657,
"density_atomic": 0.07887662861477679,
"volume": 608.5452794188982,
"volume_molar": 7.63488610727945,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.71954123,
"energy_per_atom": -6.8899904422916665,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0996184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.198000Z",
"spacegroup": 1
},
{
"id": "mp-1176410",
"created_at": "2022-09-04T14:43:39.291565Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n-8.766579 5.170237 0.040656\n-9.080014 -5.175706 0.019860\n0.133415 5.187072 6.610036\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.751104 0.982477 0.481407 Na\n0.995287 0.755950 0.007138 Na\n0.737852 0.523246 0.510482 Na\n0.496693 0.758136 0.999790 Na\n0.790147 0.300649 0.734787 Na\n0.482448 0.252613 0.016216 Na\n0.251344 0.502406 0.493393 Na\n0.038450 0.224208 0.961383 Na\n0.839704 0.810709 0.751468 Ni\n0.651721 0.695669 0.254154 Ni\n0.341175 0.307833 0.748869 Ni\n0.155603 0.193770 0.256825 Ni\n0.480186 0.939508 0.751900 P\n0.973586 0.449614 0.752528 P\n0.022157 0.554121 0.248011 P\n0.520923 0.055347 0.252350 P\n0.940637 0.982729 0.753298 C\n0.555835 0.516310 0.243623 C\n0.455475 0.473466 0.749052 C\n0.048236 0.024013 0.253335 C\n0.991118 0.940963 0.253761 O\n0.698997 0.976638 0.064469 O\n0.981996 0.594255 0.754556 O\n0.856877 0.688092 0.246325 O\n0.646040 0.809863 0.758354 O\n0.518053 0.907884 0.245267 O\n0.503471 0.821252 0.561915 O\n0.792688 0.528656 0.936779 O\n0.977889 0.349797 0.566646 O\n0.191852 0.976883 0.254711 O\n0.701736 0.470032 0.241636 O\n0.470853 0.659462 0.245804 O\n0.964016 0.169922 0.258065 O\n0.521115 0.550282 0.750913 O\n0.504564 0.428142 0.240419 O\n0.025450 0.837390 0.748908 O\n0.536102 0.327844 0.747551 O\n0.309872 0.528114 0.748379 O\n0.797583 0.026917 0.747412 O\n0.011774 0.657712 0.436773 O\n0.202885 0.469712 0.060472 O\n0.514115 0.156827 0.438786 O\n0.485693 0.083705 0.748246 O\n0.353439 0.191908 0.255491 O\n0.137313 0.320726 0.756964 O\n0.014414 0.409013 0.246168 O\n0.302118 0.023461 0.941948 O\n0.986533 0.074976 0.763430 O\n",
"nsites": 48,
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"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.8307299672373563,
"density_atomic": 0.07878379755171379,
"volume": 609.2623292053513,
"volume_molar": 7.6438823046668425,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.72067017,
"energy_per_atom": -6.890013961875,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.659000Z",
"spacegroup": 1
},
{
"id": "mp-1977559",
"created_at": "2022-09-04T14:39:27.001502Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.847457 -0.000192 0.385506\n-2.063185 14.417764 4.441898\n-2.853214 -0.160553 10.192777\nLi Mn Co O\n14 8 2 24\ndirect\n0.500541 0.166815 0.833021 Li\n0.999518 0.666559 0.333564 Li\n0.622272 0.122423 0.118995 Li\n0.121494 0.622308 0.619855 Li\n0.378792 0.211005 0.546849 Li\n0.877670 0.710917 0.047596 Li\n0.870760 0.378280 0.368266 Li\n0.373560 0.877241 0.869789 Li\n0.629380 0.455113 0.798475 Li\n0.126235 0.956059 0.296881 Li\n0.125069 0.285787 0.959599 Li\n0.621985 0.784881 0.460672 Li\n0.877860 0.048166 0.706094 Li\n0.374728 0.547531 0.207112 Li\n0.499022 0.828867 0.168907 Mn\n0.749469 0.750148 0.747754 Mn\n0.750390 0.083101 0.419059 Mn\n0.000936 0.004441 0.997591 Mn\n0.500883 0.504485 0.498344 Mn\n0.999799 0.328912 0.668487 Mn\n0.249372 0.250700 0.246199 Mn\n0.250599 0.582716 0.920493 Mn\n0.749888 0.416701 0.083318 Co\n0.249829 0.916630 0.583291 Co\n0.053725 0.472537 0.633858 O\n0.553625 0.972748 0.133262 O\n0.446817 0.360919 0.532831 O\n0.946121 0.860582 0.033221 O\n0.806506 0.238643 0.377014 O\n0.309471 0.738002 0.878569 O\n0.190438 0.095291 0.288219 O\n0.693488 0.594694 0.789710 O\n0.056428 0.126648 0.985095 O\n0.555966 0.626725 0.485904 O\n0.944433 0.206717 0.680746 O\n0.443346 0.706638 0.181457 O\n0.294194 0.404296 0.209733 O\n0.807413 0.903466 0.710381 O\n0.205577 0.429051 0.956938 O\n0.692273 0.929886 0.456149 O\n0.558917 0.317564 0.795621 O\n0.057678 0.817858 0.295979 O\n0.442114 0.015536 0.870563 O\n0.941563 0.515829 0.371074 O\n0.310232 0.068536 0.551621 O\n0.808849 0.568111 0.052854 O\n0.691108 0.265161 0.113889 O\n0.189669 0.764782 0.615104 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.951069446836581,
"density_atomic": 0.10997338939022618,
"volume": 436.4692246565056,
"volume_molar": 5.475998142269874,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.73338136,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.699000Z",
"spacegroup": 12
},
{
"id": "mp-1213586",
"created_at": "2022-09-04T14:40:22.880095Z",
"structure_string": "Na8 Zn4 P4 O48\n1.0\n21.310152 0.000000 0.000000\n0.000000 6.547748 0.000000\n0.000000 1.045229 7.610601\nNa Zn P O\n8 4 4 48\ndirect\n0.193576 0.216503 0.827675 Na\n0.806424 0.783497 0.172325 Na\n0.693576 0.283497 0.172325 Na\n0.306424 0.716503 0.827675 Na\n0.021691 0.407238 0.800197 Na\n0.978309 0.592762 0.199803 Na\n0.521691 0.092762 0.199803 Na\n0.478309 0.907238 0.800197 Na\n0.243377 0.677279 0.161292 Zn\n0.756623 0.322721 0.838708 Zn\n0.743377 0.822721 0.838708 Zn\n0.256623 0.177279 0.161292 Zn\n0.634554 0.089172 0.825103 P\n0.365446 0.910828 0.174897 P\n0.134554 0.410828 0.174897 P\n0.865446 0.589172 0.825103 P\n0.413211 0.429979 0.999521 O\n0.586789 0.570021 0.000479 O\n0.913211 0.070021 0.000479 O\n0.086789 0.929979 0.999521 O\n0.097291 0.202287 0.700732 O\n0.902709 0.797713 0.299268 O\n0.597291 0.297713 0.299268 O\n0.402709 0.702287 0.700732 O\n0.310124 0.272847 0.628141 O\n0.689876 0.727153 0.371859 O\n0.810124 0.227153 0.371859 O\n0.189876 0.772847 0.628141 O\n0.650869 0.029015 0.026963 O\n0.349131 0.970985 0.973037 O\n0.150869 0.470985 0.973037 O\n0.849131 0.529015 0.026963 O\n0.563486 0.096773 0.811573 O\n0.436514 0.903227 0.188427 O\n0.063486 0.403227 0.188427 O\n0.936514 0.596773 0.811573 O\n0.437498 0.370998 0.472187 O\n0.562502 0.629002 0.527813 O\n0.937498 0.129002 0.527813 O\n0.062502 0.870998 0.472187 O\n0.331845 0.704118 0.245752 O\n0.668155 0.295882 0.754248 O\n0.831845 0.795882 0.754248 O\n0.168155 0.204118 0.245752 O\n0.165010 0.580479 0.275472 O\n0.834990 0.419521 0.724528 O\n0.665010 0.919521 0.724528 O\n0.334990 0.080479 0.275472 O\n0.263430 0.321683 0.536164 O\n0.736570 0.678317 0.463836 O\n0.763430 0.178317 0.463836 O\n0.236570 0.821683 0.536164 O\n0.240189 0.948665 0.014374 O\n0.759811 0.051335 0.985626 O\n0.740189 0.551335 0.985626 O\n0.259811 0.448665 0.014374 O\n0.455628 0.192597 0.516639 O\n0.544372 0.807403 0.483361 O\n0.955628 0.307403 0.483361 O\n0.044372 0.692597 0.516639 O\n0.044471 0.868325 0.909068 O\n0.955529 0.131675 0.090932 O\n0.544471 0.631675 0.090932 O\n0.455529 0.368325 0.909068 O\n",
"nsites": 64,
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"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.0913156317635,
"density_atomic": 0.060267408351548715,
"volume": 1061.9338337344543,
"volume_molar": 9.992367225867687,
"formula_full": "Na8 Zn4 P4 O48",
"formula_reduced": "Na2ZnPO12",
"formula_anonymous": "ABC2D12",
"energy": -330.73382738000004,
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"energy_uncorrected": -323.00582738,
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"updated_at": "2021-11-28T01:34:50.627000Z",
"spacegroup": 14
},
{
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"id": "mp-1522970",
"created_at": "2022-09-04T14:40:35.374051Z",
"structure_string": "Sr8 Ce4 Nb4 O24\n1.0\n8.493273 0.000000 0.000000\n-0.000000 8.493273 0.000000\n0.000000 0.000000 8.493273\nSr Ce Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.215951 0.292886 0.483994 O\n0.215951 0.707114 0.516006 O\n0.784049 0.292886 0.516006 O\n0.784049 0.707114 0.483994 O\n0.292886 0.483994 0.215951 O\n0.707114 0.516006 0.215951 O\n0.292886 0.516006 0.784049 O\n0.707114 0.483994 0.784049 O\n0.483994 0.215951 0.292886 O\n0.516006 0.215951 0.707114 O\n0.516006 0.784049 0.292886 O\n0.483994 0.784049 0.707114 O\n0.284049 0.207114 0.016005 O\n0.284049 0.792886 0.983994 O\n0.715951 0.207114 0.983994 O\n0.715951 0.792886 0.016005 O\n0.207114 0.016005 0.284049 O\n0.792886 0.983994 0.284049 O\n0.207114 0.983994 0.715951 O\n0.792886 0.016005 0.715951 O\n0.016005 0.284049 0.207114 O\n0.983994 0.284049 0.792886 O\n0.983994 0.715951 0.207114 O\n0.016005 0.715951 0.792886 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ce-Nb-O-Sr",
"density": 5.466851864106375,
"density_atomic": 0.06528820668446106,
"volume": 612.6680763850758,
"volume_molar": 9.223933487873396,
"formula_full": "Sr8 Ce4 Nb4 O24",
"formula_reduced": "Sr2CeNbO6",
"formula_anonymous": "ABC2D6",
"energy": -330.78553555,
"energy_per_atom": -8.26963838875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.29753555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0096659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.095000Z",
"spacegroup": 201
}
]
}