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{
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"results": [
{
"id": "mp-768058",
"created_at": "2022-09-04T14:39:23.936623Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n6.726617 0.000000 0.000000\n-0.012571 8.890760 0.000000\n-0.053597 -0.250738 10.408113\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.467544 0.741119 0.620551 Na\n0.007680 0.758505 0.124874 Na\n0.494901 0.757914 0.120937 Na\n0.504818 0.244800 0.884092 Na\n0.995512 0.244875 0.886039 Na\n0.504693 0.249254 0.369218 Na\n0.995004 0.247555 0.366571 Na\n0.765512 0.067773 0.617522 Na\n0.755300 0.649227 0.884713 Mn\n0.757487 0.648290 0.394775 Mn\n0.248041 0.352503 0.608869 Mn\n0.252502 0.353707 0.109867 Mn\n0.251538 0.577894 0.855898 P\n0.251019 0.581426 0.352518 P\n0.747305 0.417627 0.646690 P\n0.751563 0.424468 0.147649 P\n0.745726 0.929546 0.859079 C\n0.747260 0.929375 0.365413 C\n0.252133 0.075209 0.635822 C\n0.250920 0.074110 0.135388 C\n0.261060 0.936486 0.640336 O\n0.251887 0.933740 0.137539 O\n0.756237 0.855442 0.967333 O\n0.746072 0.853402 0.473130 O\n0.732989 0.845219 0.756561 O\n0.749278 0.847250 0.261773 O\n0.063978 0.667349 0.894284 O\n0.439412 0.670316 0.891976 O\n0.061761 0.673238 0.377361 O\n0.438969 0.671859 0.389238 O\n0.256232 0.541760 0.707235 O\n0.736607 0.567971 0.578376 O\n0.258622 0.546256 0.202108 O\n0.750616 0.578178 0.081111 O\n0.252746 0.423480 0.923828 O\n0.750940 0.451094 0.797402 O\n0.247673 0.427617 0.421862 O\n0.751900 0.454053 0.299364 O\n0.566409 0.314260 0.615682 O\n0.932051 0.321725 0.611483 O\n0.565776 0.329648 0.113546 O\n0.938169 0.331526 0.113526 O\n0.246300 0.168667 0.735731 O\n0.250827 0.163994 0.236381 O\n0.246962 0.148679 0.525378 O\n0.250218 0.148796 0.026608 O\n0.749913 0.072265 0.856693 O\n0.747842 0.072111 0.372658 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7306631661373486,
"density_atomic": 0.07711407459952307,
"volume": 622.4544643669609,
"volume_molar": 7.809392502308841,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.94796133,
"energy_per_atom": -7.394749194375,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -329.03996133,
"band_gap": 0.242,
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"is_magnetic": true,
"total_magnetization": 16.0019822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.795000Z",
"spacegroup": 1
},
{
"id": "mp-1648875",
"created_at": "2022-09-04T14:39:22.920613Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.972411 -0.051449 -1.083304\n-1.869309 14.935237 -0.837782\n-0.176526 -0.104215 5.988190\nLi Mn O\n14 10 24\ndirect\n0.562709 0.078824 0.150582 Li\n0.103762 0.587867 0.182660 Li\n0.580472 0.080966 0.668359 Li\n0.086235 0.585764 0.664980 Li\n0.333375 0.333342 0.166659 Li\n0.833321 0.833360 0.166526 Li\n0.764153 0.253467 0.514408 Li\n0.248628 0.755465 0.496145 Li\n0.902358 0.413215 0.818859 Li\n0.418243 0.911173 0.837110 Li\n0.740508 0.252832 0.003775 Li\n0.238027 0.753862 0.005626 Li\n0.926060 0.413878 0.329325 Li\n0.428693 0.912761 0.327499 Li\n0.833658 0.833271 0.666781 Mn\n0.494583 0.498187 0.992819 Mn\n0.990162 0.998454 0.998949 Mn\n0.171873 0.168565 0.340527 Mn\n0.676262 0.668236 0.334349 Mn\n0.333446 0.333372 0.666753 Mn\n0.496067 0.497927 0.487228 Mn\n0.994620 0.996822 0.491329 Mn\n0.170575 0.168627 0.845993 Mn\n0.671673 0.669749 0.841749 Mn\n0.272622 0.050437 0.845077 O\n0.749345 0.540114 0.802943 O\n0.917178 0.126441 0.530017 O\n0.393095 0.616087 0.487605 O\n0.278867 0.047247 0.349814 O\n0.775666 0.541865 0.345003 O\n0.890706 0.124778 0.987520 O\n0.386523 0.619412 0.982964 O\n0.421609 0.202763 0.148325 O\n0.948467 0.702906 0.179403 O\n0.245669 0.463574 0.184816 O\n0.717506 0.964106 0.154180 O\n0.450522 0.215942 0.689957 O\n0.950849 0.715345 0.689204 O\n0.216715 0.450685 0.643230 O\n0.716890 0.951557 0.645147 O\n0.604623 0.378341 0.508157 O\n0.107473 0.878134 0.510351 O\n0.062624 0.288176 0.825877 O\n0.559295 0.788289 0.823300 O\n0.594787 0.377359 0.966755 O\n0.091463 0.877967 0.967428 O\n0.072670 0.289620 0.367038 O\n0.575375 0.788866 0.366898 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8837103025995376,
"density_atomic": 0.10893666925678008,
"volume": 440.62298147611614,
"volume_molar": 5.528111701125091,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.87154741,
"energy_per_atom": -7.080657237708333,
"energy_above_hull": null,
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"energy_uncorrected": -306.70354741,
"band_gap": 0.7679,
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"is_magnetic": true,
"total_magnetization": 2.0043506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.770000Z",
"spacegroup": 2
},
{
"id": "mp-1226095",
"created_at": "2022-09-04T14:39:23.759251Z",
"structure_string": "Li4 Ga4 O40\n1.0\n2.982521 4.922171 0.000000\n-2.982521 4.922171 0.000000\n0.000000 1.796122 23.549624\nLi Ga O\n4 4 40\ndirect\n0.351424 0.268284 0.385357 Li\n0.268284 0.351424 0.885357 Li\n0.378831 0.391135 0.623065 Li\n0.391135 0.378831 0.123065 Li\n0.985827 0.104708 0.460385 Ga\n0.104708 0.985827 0.960385 Ga\n0.943823 0.964178 0.206728 Ga\n0.964178 0.943823 0.706728 Ga\n0.607557 0.683291 0.566358 O\n0.683291 0.607557 0.066358 O\n0.730590 0.632237 0.520326 O\n0.632237 0.730590 0.020326 O\n0.956351 0.951324 0.589843 O\n0.951324 0.956351 0.089843 O\n0.011437 0.284420 0.200214 O\n0.544990 0.157617 0.231291 O\n0.202344 0.704692 0.238176 O\n0.284420 0.011437 0.700214 O\n0.157617 0.544990 0.731291 O\n0.704692 0.202344 0.738176 O\n0.317676 0.117988 0.464578 O\n0.609175 0.288383 0.481575 O\n0.092269 0.727185 0.455613 O\n0.117988 0.317676 0.964578 O\n0.288383 0.609175 0.981575 O\n0.727185 0.092269 0.955613 O\n0.453264 0.185771 0.509816 O\n0.185771 0.453264 0.009816 O\n0.305227 0.093909 0.648275 O\n0.771678 0.172894 0.608547 O\n0.057668 0.750212 0.636723 O\n0.093909 0.305227 0.148275 O\n0.172894 0.771678 0.108547 O\n0.750212 0.057668 0.136723 O\n0.687463 0.627045 0.287599 O\n0.627045 0.687463 0.787599 O\n0.948940 0.087420 0.341930 O\n0.087420 0.948940 0.841930 O\n0.018770 0.230034 0.385228 O\n0.752800 0.049105 0.358864 O\n0.227828 0.645505 0.407376 O\n0.230034 0.018770 0.885228 O\n0.049105 0.752800 0.858864 O\n0.645505 0.227828 0.907376 O\n0.606453 0.677627 0.337138 O\n0.677627 0.606453 0.837138 O\n0.416520 0.226133 0.278094 O\n0.226133 0.416520 0.778094 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 2.273401268903662,
"density_atomic": 0.06942039119758482,
"volume": 691.4394916528496,
"volume_molar": 8.674887386992301,
"formula_full": "Li4 Ga4 O40",
"formula_reduced": "LiGaO10",
"formula_anonymous": "ABC10",
"energy": -229.48963801,
"energy_per_atom": -4.7810341252083335,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -229.48963801,
"band_gap": 0.0580999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:35.737000Z",
"spacegroup": 9
},
{
"id": "mp-1350563",
"created_at": "2022-09-04T14:39:17.706125Z",
"structure_string": "W16 O32\n1.0\n5.703103 0.000000 0.000000\n1.956781 5.383865 0.000000\n0.197388 0.095825 20.316612\nW O\n16 32\ndirect\n0.773278 0.747489 0.876573 W\n0.457405 0.954059 0.746852 W\n0.248958 0.271553 0.876490 W\n0.746509 0.253249 0.494607 W\n0.249636 0.241491 0.614374 W\n0.767323 0.266272 0.744351 W\n0.259605 0.760242 0.256772 W\n0.749460 0.749321 0.615274 W\n0.755662 0.754162 0.375810 W\n0.249325 0.753716 0.496114 W\n0.255496 0.255405 0.376003 W\n0.756423 0.775925 0.137634 W\n0.276060 0.256633 0.137611 W\n0.760451 0.260542 0.256142 W\n0.965066 0.463357 0.009099 W\n0.277293 0.776803 0.004744 W\n0.314222 0.427088 0.964583 O\n0.113591 0.610025 0.839179 O\n0.928424 0.812117 0.964623 O\n0.880445 0.381051 0.915270 O\n0.612049 0.110110 0.825231 O\n0.807718 0.914357 0.701730 O\n0.639605 0.621593 0.790965 O\n0.592823 0.103516 0.567967 O\n0.417571 0.302127 0.701881 O\n0.414044 0.913808 0.922511 O\n0.381934 0.871218 0.651573 O\n0.121998 0.137046 0.790792 O\n0.400131 0.401523 0.449345 O\n0.095355 0.606683 0.572439 O\n0.088412 0.110754 0.541889 O\n0.106605 0.606909 0.330201 O\n0.905741 0.898161 0.450207 O\n0.901831 0.393141 0.664578 O\n0.901762 0.402265 0.422203 O\n0.593928 0.603563 0.541017 O\n0.609209 0.108345 0.329711 O\n0.909378 0.910015 0.212117 O\n0.610363 0.608950 0.302553 O\n0.615816 0.114297 0.099241 O\n0.409381 0.410236 0.212060 O\n0.403070 0.902499 0.422495 O\n0.404781 0.906576 0.184211 O\n0.108903 0.110117 0.302675 O\n0.118850 0.617209 0.086568 O\n0.145971 0.123446 0.051296 O\n0.910410 0.411621 0.179462 O\n0.623918 0.645596 0.051353 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 9.192675600894233,
"density_atomic": 0.07694573883203633,
"volume": 623.8162207367774,
"volume_molar": 7.8264772701002165,
"formula_full": "W16 O32",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -457.10928127,
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"energy_uncorrected": -364.11728127,
"band_gap": 1.3423000000000005,
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"updated_at": "2021-11-28T01:34:38.518000Z",
"spacegroup": 1
},
{
"id": "mp-1647854",
"created_at": "2022-09-04T14:39:17.679029Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.934518 -0.042338 -0.254099\n0.178512 14.942958 -3.229548\n0.455414 0.181113 9.827991\nLi Mn Co O\n14 8 2 24\ndirect\n0.999971 0.416615 0.749840 Li\n0.000214 0.916472 0.250044 Li\n0.500034 0.166636 0.999992 Li\n0.499898 0.666851 0.499662 Li\n0.498745 0.417283 0.248972 Li\n0.501236 0.916057 0.750957 Li\n0.479756 0.498653 0.008781 Li\n0.483215 0.999461 0.508341 Li\n0.516738 0.333746 0.491623 Li\n0.519897 0.834726 0.991834 Li\n0.996847 0.262788 0.260883 Li\n0.988820 0.760231 0.764318 Li\n0.003215 0.070426 0.739032 Li\n0.011224 0.573343 0.235588 Li\n0.019270 0.996545 0.991993 Mn\n0.980672 0.336754 0.007976 Mn\n0.487365 0.246411 0.750343 Mn\n0.512656 0.086907 0.249628 Mn\n0.007550 0.496037 0.490572 Mn\n0.992092 0.837352 0.509490 Mn\n0.497339 0.747714 0.251217 Mn\n0.502916 0.585585 0.748737 Mn\n0.999980 0.166667 0.499989 Co\n0.000113 0.666675 0.000140 Co\n0.517553 0.467698 0.615053 O\n0.531916 0.967366 0.115454 O\n0.468235 0.366010 0.884512 O\n0.481801 0.865770 0.385207 O\n0.950689 0.215660 0.877490 O\n0.984492 0.717131 0.376496 O\n0.049365 0.117710 0.122521 O\n0.012991 0.616111 0.624119 O\n0.972676 0.050023 0.373229 O\n0.995279 0.543113 0.856408 O\n0.027432 0.283380 0.626780 O\n0.008253 0.790313 0.142889 O\n0.497417 0.297261 0.110436 O\n0.508976 0.796718 0.609841 O\n0.502592 0.036078 0.889549 O\n0.490289 0.536659 0.390387 O\n0.459342 0.128448 0.620785 O\n0.504486 0.631850 0.133491 O\n0.540705 0.204937 0.379191 O\n0.495908 0.701070 0.866047 O\n0.004138 0.383925 0.386973 O\n0.007851 0.883661 0.888745 O\n0.992100 0.449642 0.111257 O\n0.995754 0.949527 0.613180 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.968655680770008,
"density_atomic": 0.11046288160955854,
"volume": 434.53510627814796,
"volume_molar": 5.451732448267848,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.94336442,
"energy_per_atom": -6.894653425416667,
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"updated_at": "2021-11-28T01:34:37.821000Z",
"spacegroup": 2
},
{
"id": "mp-734053",
"created_at": "2022-09-04T14:39:17.625050Z",
"structure_string": "Mn4 Se12 O32\n1.0\n13.018293 0.000000 0.000000\n0.000000 7.203576 0.000000\n0.000000 6.882864 7.596026\nMn Se O\n4 12 32\ndirect\n0.827730 0.873758 0.938627 Mn\n0.672270 0.873758 0.438627 Mn\n0.172270 0.126242 0.061373 Mn\n0.327730 0.126242 0.561373 Mn\n0.695307 0.332329 0.555079 Se\n0.804693 0.332329 0.055079 Se\n0.304693 0.667671 0.444921 Se\n0.195307 0.667671 0.944921 Se\n0.863120 0.995854 0.565567 Se\n0.636880 0.995854 0.065567 Se\n0.136880 0.004146 0.434433 Se\n0.363120 0.004146 0.934433 Se\n0.991832 0.682940 0.244965 Se\n0.508168 0.682940 0.744965 Se\n0.008168 0.317060 0.755035 Se\n0.491832 0.317060 0.255035 Se\n0.750127 0.578557 0.017988 O\n0.749873 0.578557 0.517988 O\n0.249873 0.421443 0.982012 O\n0.250127 0.421443 0.482012 O\n0.709580 0.077114 0.776122 O\n0.790420 0.077114 0.276122 O\n0.290420 0.922886 0.223878 O\n0.209580 0.922886 0.723878 O\n0.903192 0.890108 0.766056 O\n0.596808 0.890108 0.266056 O\n0.096808 0.109892 0.233944 O\n0.403192 0.109892 0.733944 O\n0.748851 0.829550 0.122563 O\n0.751149 0.829550 0.622563 O\n0.251149 0.170450 0.877437 O\n0.248851 0.170450 0.377437 O\n0.432196 0.347030 0.397696 O\n0.067804 0.347030 0.897696 O\n0.567804 0.652970 0.602304 O\n0.932196 0.652970 0.102304 O\n0.106247 0.844906 0.115204 O\n0.393753 0.844906 0.615204 O\n0.893753 0.155094 0.884796 O\n0.606247 0.155094 0.384796 O\n0.533311 0.610186 0.105200 O\n0.966689 0.610186 0.605200 O\n0.466689 0.389814 0.894800 O\n0.033311 0.389814 0.394800 O\n0.308372 0.699826 0.035487 O\n0.191628 0.699826 0.535487 O\n0.691628 0.300174 0.964513 O\n0.808372 0.300174 0.464513 O\n",
"nsites": 48,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.914502711049547,
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"volume": 712.3421241026122,
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"formula_full": "Mn4 Se12 O32",
"formula_reduced": "MnSe3O8",
"formula_anonymous": "AB3C8",
"energy": -300.18887554,
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"updated_at": "2021-11-28T01:34:40.802000Z",
"spacegroup": 14
},
{
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