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{
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"results": [
{
"id": "mp-1235457",
"created_at": "2022-09-04T14:48:06.688681Z",
"structure_string": "Rb2 Li1 Nd2 W4 O16\n1.0\n6.854817 0.007787 3.485193\n-1.784961 7.027497 3.592849\n0.001818 0.127426 7.589930\nRb Li Nd W O\n2 1 2 4 16\ndirect\n0.794149 0.199756 0.746482 Rb\n0.153703 0.876103 0.241151 Rb\n0.364185 0.612731 0.249076 Li\n0.249933 0.788223 0.737168 Nd\n0.757297 0.208820 0.256915 Nd\n0.690402 0.690297 0.794358 W\n0.706584 0.681184 0.293706 W\n0.312442 0.292727 0.203095 W\n0.297273 0.310505 0.703222 W\n0.599993 0.384382 0.456947 O\n0.247693 0.053304 0.793938 O\n0.049363 0.338294 0.876658 O\n0.392877 0.069877 0.354970 O\n0.742540 0.623147 0.566041 O\n0.377548 0.266068 0.922835 O\n0.629168 0.917999 0.636498 O\n0.399389 0.621212 0.516617 O\n0.039434 0.227025 0.301534 O\n0.768492 0.935643 0.207270 O\n0.372167 0.592463 0.985103 O\n0.955577 0.654347 0.125600 O\n0.241865 0.357606 0.453916 O\n0.634821 0.741555 0.059139 O\n0.957695 0.765096 0.698408 O\n0.632076 0.416637 0.024709 O\n",
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"Nd",
"W",
"O"
],
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"density_atomic": 0.0691077947112515,
"volume": 361.7536936962876,
"volume_molar": 8.714126655555875,
"formula_full": "Rb2 Li1 Nd2 W4 O16",
"formula_reduced": "Rb2LiNd2(WO4)4",
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"energy": -208.87968214,
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"spacegroup": 1
},
{
"id": "mp-768092",
"created_at": "2022-09-04T14:48:06.713418Z",
"structure_string": "Li4 V4 S4 O16 F12\n1.0\n7.207457 0.000000 0.000000\n0.000000 7.679926 0.000000\n0.000000 0.000000 9.978170\nLi V S O F\n4 4 4 16 12\ndirect\n0.190832 0.638698 0.277317 Li\n0.309168 0.138698 0.777317 Li\n0.690832 0.861302 0.277317 Li\n0.809168 0.361302 0.777317 Li\n0.995033 0.747876 0.990559 V\n0.004967 0.252124 0.490559 V\n0.495033 0.752124 0.990559 V\n0.504967 0.247876 0.490559 V\n0.241616 0.909816 0.511575 S\n0.258384 0.409816 0.011575 S\n0.741616 0.590184 0.511575 S\n0.758384 0.090184 0.011575 S\n0.097269 0.028987 0.439949 O\n0.113994 0.535371 0.072674 O\n0.175897 0.305972 0.904249 O\n0.155174 0.817883 0.619417 O\n0.324103 0.805972 0.404249 O\n0.344826 0.317883 0.119417 O\n0.402731 0.528987 0.939949 O\n0.386006 0.035371 0.572674 O\n0.613994 0.964629 0.072674 O\n0.597269 0.471013 0.439949 O\n0.675897 0.194028 0.904249 O\n0.655174 0.682117 0.619417 O\n0.844826 0.182117 0.119417 O\n0.824103 0.694028 0.404249 O\n0.886006 0.464629 0.572674 O\n0.902731 0.971013 0.939949 O\n0.038608 0.198598 0.670537 F\n0.003549 0.644166 0.831432 F\n0.260796 0.353573 0.491260 F\n0.239204 0.853573 0.991260 F\n0.461392 0.698598 0.170537 F\n0.496451 0.144166 0.331432 F\n0.503549 0.855834 0.831432 F\n0.538608 0.301402 0.670537 F\n0.760796 0.146427 0.491260 F\n0.739204 0.646427 0.991260 F\n0.961392 0.801402 0.170537 F\n0.996451 0.355834 0.331432 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"V",
"S",
"O",
"F"
],
"chemical_system": "F-Li-O-S-V",
"density": 2.53675586775396,
"density_atomic": 0.0724219137803408,
"volume": 552.3190138460294,
"volume_molar": 8.315357114512947,
"formula_full": "Li4 V4 S4 O16 F12",
"formula_reduced": "LiVSO4F3",
"formula_anonymous": "ABCD3E4",
"energy": -259.84808254,
"energy_per_atom": -6.4962020635,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -236.51208254,
"band_gap": 1.1242,
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"is_magnetic": true,
"total_magnetization": 3.9979217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.871000Z",
"spacegroup": 33
},
{
"id": "mp-1213111",
"created_at": "2022-09-04T14:48:06.715078Z",
"structure_string": "Dy8 Si12 Pd4\n1.0\n4.108025 -7.115307 0.000000\n4.108025 7.115307 0.000000\n0.000000 0.000000 7.881339\nDy Si Pd\n8 12 4\ndirect\n0.511780 0.023560 0.250000 Dy\n0.488220 0.976440 0.750000 Dy\n0.976440 0.488220 0.250000 Dy\n0.023560 0.511780 0.750000 Dy\n0.511780 0.488220 0.250000 Dy\n0.488220 0.511780 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165663 0.331326 0.001624 Si\n0.834337 0.668674 0.998376 Si\n0.668674 0.834337 0.001624 Si\n0.834337 0.668674 0.501624 Si\n0.331326 0.165663 0.998376 Si\n0.165663 0.331326 0.498376 Si\n0.165663 0.834337 0.001624 Si\n0.331326 0.165663 0.501624 Si\n0.834337 0.165663 0.998376 Si\n0.668674 0.834337 0.498376 Si\n0.834337 0.165663 0.501624 Si\n0.165663 0.834337 0.498376 Si\n0.333333 0.666667 0.044472 Pd\n0.666667 0.333333 0.955528 Pd\n0.666667 0.333333 0.544472 Pd\n0.333333 0.666667 0.455528 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Pd"
],
"chemical_system": "Dy-Pd-Si",
"density": 7.434122351460917,
"density_atomic": 0.052090019122102114,
"volume": 460.74085601202347,
"volume_molar": 11.561026203280408,
"formula_full": "Dy8 Si12 Pd4",
"formula_reduced": "Dy2Si3Pd",
"formula_anonymous": "AB2C3",
"energy": -144.03115608,
"energy_per_atom": -6.001298169999999,
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"energy_uncorrected": -144.03115608,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.493000Z",
"spacegroup": 194
},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.219138166340873,
"density_atomic": 0.07173840035034036,
"volume": 2007.2931553639917,
"volume_molar": 8.39458467235174,
"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1266.68980321,
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"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
},
{
"id": "mp-18483",
"created_at": "2022-09-04T14:48:06.727670Z",
"structure_string": "Rb12 Si4 O14\n1.0\n9.317899 0.000000 0.000000\n0.000000 6.858147 0.000000\n0.000000 6.677440 9.385186\nRb Si O\n12 4 14\ndirect\n0.352882 0.522974 0.591363 Rb\n0.147118 0.522974 0.091363 Rb\n0.647118 0.477026 0.408637 Rb\n0.972850 0.708329 0.543582 Rb\n0.472850 0.291671 0.956418 Rb\n0.027150 0.291671 0.456418 Rb\n0.527150 0.708329 0.043582 Rb\n0.278871 0.892443 0.724843 Rb\n0.778871 0.107557 0.775157 Rb\n0.721129 0.107557 0.275157 Rb\n0.221129 0.892443 0.224843 Rb\n0.852882 0.477026 0.908637 Rb\n0.632034 0.832846 0.621785 Si\n0.867966 0.832846 0.121785 Si\n0.367966 0.167154 0.378215 Si\n0.132034 0.167154 0.878215 Si\n0.276616 0.996031 0.935607 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.921303 0.766177 0.277348 O\n0.776616 0.003969 0.564393 O\n0.723384 0.003969 0.064393 O\n0.223384 0.996031 0.435607 O\n0.656169 0.591815 0.623998 O\n0.156169 0.408185 0.876002 O\n0.343831 0.408185 0.376002 O\n0.843831 0.591815 0.123998 O\n0.578697 0.766177 0.777348 O\n0.078697 0.233823 0.722652 O\n0.421303 0.233823 0.222652 O\n",
"nsites": 30,
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],
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"density": 3.770871178415472,
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"volume": 599.7464313264604,
"volume_molar": 12.039191432518727,
"formula_full": "Rb12 Si4 O14",
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"energy": -175.53639189999998,
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"updated_at": "2021-11-28T01:38:29.981000Z",
"spacegroup": 14
},
{
"id": "mp-1188829",
"created_at": "2022-09-04T14:48:06.828552Z",
"structure_string": "K4 Te4 P8\n1.0\n6.633032 0.000000 0.000000\n0.000000 7.145157 0.000000\n0.000000 0.016439 10.159699\nK Te P\n4 4 8\ndirect\n0.250000 0.025793 0.388598 K\n0.750000 0.974207 0.611402 K\n0.250000 0.223065 0.006328 K\n0.750000 0.776935 0.993672 K\n0.250000 0.704883 0.102531 Te\n0.750000 0.295117 0.897469 Te\n0.250000 0.843417 0.733765 Te\n0.750000 0.156583 0.266235 Te\n0.494407 0.393445 0.580206 P\n0.994407 0.606555 0.419794 P\n0.505593 0.606555 0.419794 P\n0.005593 0.393445 0.580206 P\n0.250000 0.493061 0.298967 P\n0.750000 0.506939 0.701033 P\n0.250000 0.494157 0.714265 P\n0.750000 0.505843 0.285735 P\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.1540433116305913,
"density_atomic": 0.03322884706145329,
"volume": 481.509333453841,
"volume_molar": 18.123231145705045,
"formula_full": "K4 Te4 P8",
"formula_reduced": "KTeP2",
"formula_anonymous": "ABC2",
"energy": -67.26566852,
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"spacegroup": 11
},
{
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