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{
"id": "mp-1076",
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{
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"updated_at": "2021-11-28T01:38:30.914000Z",
"spacegroup": 1
},
{
"id": "mp-1027159",
"created_at": "2022-09-04T14:48:06.695396Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628980 -2.821477 0.000000\n1.628980 2.821477 0.000000\n0.000000 0.000000 36.709406\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093887 Mo\n0.333333 0.666667 0.469676 Mo\n0.666667 0.333333 0.281780 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.328265 Se\n0.333333 0.666667 0.704047 Se\n0.333333 0.666667 0.235303 Se\n0.333333 0.666667 0.611067 Se\n0.666667 0.333333 0.051876 S\n0.666667 0.333333 0.427655 S\n0.666667 0.333333 0.135937 S\n0.666667 0.333333 0.511684 S\n",
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},
{
"id": "mp-768092",
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"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,
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"elements": [
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"O",
"F"
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"density_atomic": 0.0724219137803408,
"volume": 552.3190138460294,
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"formula_full": "Li4 V4 S4 O16 F12",
"formula_reduced": "LiVSO4F3",
"formula_anonymous": "ABCD3E4",
"energy": -259.84808254,
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"updated_at": "2021-11-28T01:38:30.871000Z",
"spacegroup": 33
},
{
"id": "mp-1194761",
"created_at": "2022-09-04T14:48:06.713566Z",
"structure_string": "K6 Np2 H12 O16\n1.0\n0.027340 0.000000 7.833551\n6.939412 0.000000 -3.864284\n0.000000 8.592923 0.000000\nK Np H O\n6 2 12 16\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.556159 0.096784 0.191849 K\n0.943841 0.903216 0.691849 K\n0.443841 0.903216 0.808151 K\n0.056159 0.096784 0.308151 K\n0.000000 0.500000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.134801 0.304669 0.793501 H\n0.365199 0.695331 0.293501 H\n0.865199 0.695331 0.206499 H\n0.634801 0.304669 0.706499 H\n0.133789 0.933933 0.036790 H\n0.366211 0.066067 0.536790 H\n0.866211 0.066067 0.963210 H\n0.633789 0.933933 0.463210 H\n0.187450 0.138890 0.962176 H\n0.312550 0.861110 0.462176 H\n0.812550 0.861110 0.037824 H\n0.687450 0.138890 0.537824 H\n0.734687 0.333777 0.936185 O\n0.765313 0.666223 0.436185 O\n0.265313 0.666223 0.063815 O\n0.234687 0.333777 0.563815 O\n0.946459 0.370930 0.195055 O\n0.553541 0.629070 0.695055 O\n0.053541 0.629070 0.804945 O\n0.446459 0.370930 0.304945 O\n0.093746 0.272037 0.902429 O\n0.406254 0.727963 0.402429 O\n0.906254 0.727963 0.097571 O\n0.593746 0.272037 0.597571 O\n0.245723 0.056471 0.000773 O\n0.254277 0.943529 0.500773 O\n0.754277 0.943529 0.999227 O\n0.745723 0.056471 0.499227 O\n",
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"elements": [
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"H",
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],
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"volume": 468.02117600983837,
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"formula_full": "K6 Np2 H12 O16",
"formula_reduced": "K3Np(H3O4)2",
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"energy": -223.74048959,
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"spacegroup": 14
},
{
"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",
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},
{
"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",
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"formula_full": "La20 Sm12 V8 Cr24 O80",
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}