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{
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{
"id": "mp-1176395",
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"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.518624 0.000000 0.000000\n-2.196598 8.245920 0.000000\n-3.137092 -3.945452 8.920355\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.242932 0.238701 0.240381 Na\n0.760698 0.741954 0.254928 Na\n0.490592 0.011147 0.256158 Na\n0.986255 0.493057 0.238604 Na\n0.513972 0.006625 0.753849 Na\n0.228286 0.247813 0.745348 Na\n0.766810 0.765083 0.759751 Na\n0.431513 0.696087 0.912590 Na\n0.937998 0.189332 0.357431 Mn\n0.445268 0.693539 0.350763 Mn\n0.565355 0.310882 0.650414 Mn\n0.060096 0.800833 0.650418 Mn\n0.187912 0.943492 0.423638 P\n0.693487 0.439570 0.421134 P\n0.318914 0.566158 0.578540 P\n0.807891 0.056041 0.580495 P\n0.766440 0.017314 0.072444 C\n0.280416 0.527375 0.075228 C\n0.723661 0.476745 0.926042 C\n0.225345 0.976339 0.925973 C\n0.303320 0.053641 0.066016 O\n0.792923 0.550952 0.066498 O\n0.424198 0.679067 0.148798 O\n0.912575 0.163789 0.148884 O\n0.700815 0.954252 0.153889 O\n0.224683 0.475827 0.167374 O\n0.271719 0.845786 0.331046 O\n0.077902 0.025921 0.332553 O\n0.777802 0.330790 0.333801 O\n0.589629 0.515008 0.321342 O\n0.169691 0.423543 0.427537 O\n0.556795 0.307706 0.453835 O\n0.055495 0.805386 0.454416 O\n0.665599 0.910047 0.422947 O\n0.331804 0.090062 0.576713 O\n0.458339 0.692997 0.543968 O\n0.941695 0.187379 0.545680 O\n0.835745 0.587682 0.572771 O\n0.254476 0.685992 0.676473 O\n0.418526 0.485236 0.676765 O\n0.715946 0.150656 0.664594 O\n0.914336 0.976253 0.672833 O\n0.776180 0.534509 0.836847 O\n0.278237 0.027180 0.832290 O\n0.580180 0.325546 0.851582 O\n0.081469 0.828744 0.856102 O\n0.695652 0.943908 0.930536 O\n0.216313 0.452043 0.936508 O\n",
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"spacegroup": 1
},
{
"id": "mp-1176390",
"created_at": "2022-09-04T14:46:37.886667Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.505368 0.000000 0.000000\n-2.119938 8.262909 0.000000\n-0.030228 -0.183951 8.963838\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.373833 0.380351 0.237606 Na\n0.632606 0.125392 0.236572 Na\n0.138959 0.618277 0.257025 Na\n0.870684 0.886525 0.256508 Na\n0.146739 0.124832 0.744197 Na\n0.861548 0.369504 0.754190 Na\n0.612185 0.613961 0.761605 Na\n0.029147 0.762507 0.913468 Na\n0.734929 0.488294 0.353104 Mn\n0.237725 0.984699 0.357489 Mn\n0.265471 0.521604 0.648966 Mn\n0.757599 0.015439 0.649919 Mn\n0.020553 0.271405 0.424665 P\n0.520475 0.767364 0.422797 P\n0.480740 0.232971 0.573426 P\n0.971635 0.724987 0.581548 P\n0.255095 0.010166 0.078048 C\n0.772613 0.520424 0.074100 C\n0.235890 0.485639 0.923776 C\n0.739490 0.986038 0.924836 C\n0.227423 0.480838 0.063213 O\n0.743729 0.981720 0.064649 O\n0.663304 0.410894 0.145922 O\n0.151743 0.898255 0.157799 O\n0.361349 0.110348 0.161343 O\n0.875136 0.620773 0.160746 O\n0.078968 0.142652 0.331310 O\n0.582785 0.644276 0.323923 O\n0.891684 0.331643 0.334802 O\n0.390992 0.825945 0.333456 O\n0.170296 0.422171 0.454935 O\n0.542823 0.299349 0.417667 O\n0.046511 0.792360 0.431878 O\n0.670289 0.916831 0.455782 O\n0.330102 0.083917 0.542099 O\n0.953637 0.201431 0.576627 O\n0.453884 0.693129 0.572282 O\n0.815169 0.582400 0.545359 O\n0.614967 0.181117 0.659501 O\n0.420062 0.357696 0.668380 O\n0.084295 0.651699 0.677999 O\n0.920283 0.855010 0.678497 O\n0.137314 0.387346 0.831210 O\n0.642486 0.883615 0.837010 O\n0.842365 0.101041 0.849750 O\n0.344960 0.596798 0.853574 O\n0.240792 0.009309 0.939769 O\n0.777210 0.527435 0.933399 O\n",
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"formula_full": "Na8 Mn4 P4 C4 O28",
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"updated_at": "2021-11-28T01:37:39.595000Z",
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},
{
"id": "mp-28238",
"created_at": "2022-09-04T14:43:59.066042Z",
"structure_string": "Ba16 Sb16 Se44\n1.0\n9.119676 0.000000 0.000000\n0.000000 9.324381 0.000000\n0.000000 0.000000 28.312146\nBa Sb Se\n16 16 44\ndirect\n0.652260 0.747023 0.940570 Ba\n0.152260 0.752977 0.559430 Ba\n0.347740 0.747023 0.059430 Ba\n0.847740 0.752977 0.440570 Ba\n0.347740 0.252977 0.059430 Ba\n0.847740 0.247023 0.440570 Ba\n0.652260 0.252977 0.940570 Ba\n0.152260 0.247023 0.559430 Ba\n0.432933 0.747915 0.709122 Ba\n0.932933 0.752085 0.790878 Ba\n0.567067 0.747915 0.290878 Ba\n0.067067 0.752085 0.209122 Ba\n0.567067 0.252085 0.290878 Ba\n0.067067 0.247915 0.209122 Ba\n0.432933 0.252085 0.709122 Ba\n0.932933 0.247915 0.790878 Ba\n0.917023 0.500000 0.063802 Sb\n0.417023 0.000000 0.436198 Sb\n0.082977 0.500000 0.936198 Sb\n0.582977 0.000000 0.563802 Sb\n0.460613 0.500000 0.427402 Sb\n0.960613 0.000000 0.072598 Sb\n0.539387 0.500000 0.572598 Sb\n0.039387 0.000000 0.927402 Sb\n0.131269 0.500000 0.342973 Sb\n0.631269 0.000000 0.157027 Sb\n0.868731 0.500000 0.657027 Sb\n0.368731 0.000000 0.842973 Sb\n0.636849 0.500000 0.160738 Sb\n0.136849 0.000000 0.339262 Sb\n0.363151 0.500000 0.839262 Sb\n0.863151 0.000000 0.660738 Sb\n0.101170 0.500000 0.472353 Se\n0.601170 0.000000 0.027647 Se\n0.898830 0.500000 0.527647 Se\n0.398830 0.000000 0.972353 Se\n0.273034 0.500000 0.264047 Se\n0.773034 0.000000 0.235953 Se\n0.726966 0.500000 0.735953 Se\n0.226966 0.000000 0.764047 Se\n0.500000 0.798342 0.500000 Se\n0.000000 0.701658 0.000000 Se\n0.500000 0.201658 0.500000 Se\n0.000000 0.298342 0.000000 Se\n0.598808 0.500000 0.030047 Se\n0.098808 0.000000 0.469953 Se\n0.401192 0.500000 0.969953 Se\n0.901192 0.000000 0.530047 Se\n0.790327 0.500000 0.238533 Se\n0.290327 0.000000 0.261467 Se\n0.318999 0.294447 0.383611 Se\n0.209673 0.500000 0.761467 Se\n0.695172 0.500000 0.374243 Se\n0.195172 0.000000 0.125757 Se\n0.304828 0.500000 0.625757 Se\n0.804828 0.000000 0.874243 Se\n0.149350 0.500000 0.117920 Se\n0.649350 0.000000 0.382080 Se\n0.850650 0.500000 0.882080 Se\n0.350650 0.000000 0.617920 Se\n0.681001 0.705553 0.616389 Se\n0.181001 0.794447 0.883611 Se\n0.318999 0.705553 0.383611 Se\n0.818999 0.794447 0.116389 Se\n0.538455 0.278135 0.825009 Se\n0.038455 0.221865 0.674991 Se\n0.461545 0.278135 0.174991 Se\n0.961545 0.221865 0.325009 Se\n0.461545 0.721865 0.174991 Se\n0.961545 0.778135 0.325009 Se\n0.538455 0.721865 0.825009 Se\n0.038455 0.778135 0.674991 Se\n0.181001 0.205553 0.883611 Se\n0.681001 0.294447 0.616389 Se\n0.818999 0.205553 0.116389 Se\n0.709673 0.000000 0.738533 Se\n",
"nsites": 76,
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],
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"volume": 2407.53278062389,
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"formula_full": "Ba16 Sb16 Se44",
"formula_reduced": "Ba4Sb4Se11",
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"energy": -349.87619311000003,
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"updated_at": "2021-11-28T01:36:24.655000Z",
"spacegroup": 58
},
{
"id": "mp-768027",
"created_at": "2022-09-04T14:39:21.712404Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.245502 0.000000 0.000000\n0.248928 8.979630 0.000000\n0.048056 0.037790 13.360435\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.758957 0.749896 0.230562 Na\n0.755886 0.761641 0.505086 Na\n0.760110 0.750536 0.747609 Na\n0.241744 0.239957 0.254403 Na\n0.239890 0.238731 0.497824 Na\n0.248557 0.248196 0.749625 Na\n0.248970 0.251811 0.998543 Na\n0.771735 0.065003 0.888062 Na\n0.216035 0.648482 0.374503 Mn\n0.223270 0.647019 0.879145 Mn\n0.784280 0.352196 0.125792 Mn\n0.772441 0.355940 0.625575 Mn\n0.288171 0.576670 0.121496 P\n0.292346 0.578722 0.629669 P\n0.713757 0.425195 0.377436 P\n0.700635 0.420484 0.872209 P\n0.270632 0.919870 0.374187 C\n0.280173 0.934390 0.871373 C\n0.723768 0.074027 0.624782 C\n0.731229 0.080804 0.126680 C\n0.712144 0.944634 0.125774 O\n0.737035 0.934248 0.628309 O\n0.051388 0.850775 0.374650 O\n0.071951 0.855332 0.874608 O\n0.494497 0.865116 0.865835 O\n0.466441 0.825331 0.373071 O\n0.234878 0.665159 0.024716 O\n0.213540 0.672046 0.212670 O\n0.217457 0.673748 0.538408 O\n0.226822 0.666201 0.727028 O\n0.579535 0.534072 0.129098 O\n0.593087 0.550001 0.627798 O\n0.850240 0.577156 0.375757 O\n0.840092 0.566754 0.868402 O\n0.141515 0.427077 0.122256 O\n0.163250 0.425629 0.628227 O\n0.416254 0.458989 0.375683 O\n0.401375 0.451187 0.876629 O\n0.789840 0.328378 0.287549 O\n0.778912 0.337143 0.474204 O\n0.753574 0.320952 0.777715 O\n0.773728 0.318283 0.961711 O\n0.536595 0.178813 0.126980 O\n0.516134 0.155190 0.622263 O\n0.952239 0.150144 0.124347 O\n0.935609 0.153170 0.625400 O\n0.284755 0.058371 0.374961 O\n0.254538 0.078089 0.875349 O\n",
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"formula_full": "Na8 Mn4 P4 C4 O28",
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{
"id": "mp-774795",
"created_at": "2022-09-04T14:39:36.956990Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.177240 0.000000 0.000000\n-0.208984 8.918630 0.000000\n-0.059832 -0.132302 13.428411\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.243133 0.749507 0.994349 Na\n0.245530 0.759691 0.754657 Na\n0.246354 0.755270 0.494479 Na\n0.248049 0.744841 0.258292 Na\n0.755243 0.241815 0.745785 Na\n0.755353 0.238585 0.498828 Na\n0.755108 0.255241 0.005762 Na\n0.230238 0.085804 0.138751 Na\n0.783695 0.648190 0.624265 Mn\n0.777160 0.645469 0.125688 Mn\n0.223314 0.354245 0.874246 Mn\n0.208200 0.343980 0.369421 Mn\n0.706596 0.579914 0.877810 P\n0.709071 0.575399 0.372446 P\n0.289374 0.421079 0.625773 P\n0.301935 0.421137 0.122728 P\n0.730339 0.924971 0.624811 C\n0.721454 0.932681 0.123593 C\n0.266144 0.071158 0.376813 C\n0.276325 0.072606 0.875181 C\n0.270697 0.932182 0.878628 O\n0.286501 0.931407 0.374928 O\n0.950995 0.852817 0.625166 O\n0.937419 0.854174 0.127265 O\n0.507459 0.854056 0.126336 O\n0.530355 0.832153 0.625571 O\n0.778188 0.670262 0.974154 O\n0.782187 0.673295 0.786681 O\n0.777779 0.675325 0.463508 O\n0.777944 0.664713 0.276351 O\n0.402146 0.552066 0.877368 O\n0.408580 0.541995 0.371994 O\n0.155939 0.576576 0.626138 O\n0.168532 0.574066 0.123775 O\n0.834229 0.424912 0.876806 O\n0.852287 0.425658 0.376577 O\n0.591955 0.454324 0.625794 O\n0.602447 0.453584 0.117322 O\n0.221328 0.333155 0.721219 O\n0.214105 0.327299 0.534178 O\n0.236639 0.323524 0.212403 O\n0.228676 0.324240 0.028802 O\n0.482931 0.157472 0.874316 O\n0.460531 0.167256 0.377326 O\n0.058750 0.149695 0.873929 O\n0.041911 0.137761 0.374029 O\n0.719839 0.064343 0.623838 O\n0.734183 0.073381 0.117970 O\n",
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{
"id": "mp-1075987",
"created_at": "2022-09-04T14:41:53.706022Z",
"structure_string": "La7 Sm1 Ti1 V7 O24\n1.0\n5.605997 -5.605604 0.000000\n5.605997 5.605604 0.000000\n0.000785 0.000000 7.927799\nLa Sm Ti V O\n7 1 1 7 24\ndirect\n0.746854 0.252689 0.252689 La\n0.747308 0.253161 0.747308 La\n0.747308 0.747308 0.253161 La\n0.748026 0.748026 0.748026 La\n0.252689 0.252689 0.746854 La\n0.252689 0.746854 0.252689 La\n0.253161 0.747308 0.747308 La\n0.253344 0.253344 0.253344 Sm\n0.000826 0.000826 0.000826 Ti\n0.000264 0.000264 0.499720 V\n0.000264 0.499720 0.000264 V\n0.000360 0.499609 0.499609 V\n0.499720 0.000264 0.000264 V\n0.499609 0.000360 0.499609 V\n0.499609 0.499609 0.000360 V\n0.499551 0.499551 0.499551 V\n0.755316 0.000260 0.000260 O\n0.748939 0.000207 0.499767 O\n0.748939 0.499767 0.000207 O\n0.748089 0.501147 0.501147 O\n0.245091 0.001359 0.001359 O\n0.250827 0.001798 0.498225 O\n0.250827 0.498225 0.001798 O\n0.251528 0.496668 0.496668 O\n0.001359 0.245091 0.001359 O\n0.001798 0.250827 0.498225 O\n0.000260 0.755316 0.000260 O\n0.000207 0.748939 0.499767 O\n0.498225 0.250827 0.001798 O\n0.496668 0.251528 0.496668 O\n0.499767 0.748939 0.000207 O\n0.501147 0.748089 0.501147 O\n0.001359 0.001359 0.245091 O\n0.000260 0.000260 0.755316 O\n0.001798 0.498225 0.250827 O\n0.000207 0.499767 0.748939 O\n0.498225 0.001798 0.250827 O\n0.499767 0.000207 0.748939 O\n0.496668 0.496668 0.251528 O\n0.501147 0.501147 0.748089 O\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.913000Z",
"spacegroup": 2
},
{
"id": "mp-863410",
"created_at": "2022-09-04T14:42:58.635129Z",
"structure_string": "Li4 Nb2 P10 O30\n1.0\n13.564582 0.000000 0.000000\n0.000000 5.365334 0.000000\n0.000000 1.844967 8.698558\nLi Nb P O\n4 2 10 30\ndirect\n0.878474 0.943204 0.086632 Li\n0.621526 0.943204 0.086632 Li\n0.378474 0.056796 0.913368 Li\n0.121526 0.056796 0.913368 Li\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.358203 0.004168 0.485347 P\n0.141797 0.004168 0.485347 P\n0.922079 0.663474 0.818931 P\n0.577921 0.663474 0.818931 P\n0.250000 0.542002 0.983764 P\n0.750000 0.457998 0.016236 P\n0.422079 0.336526 0.181069 P\n0.077921 0.336526 0.181069 P\n0.641797 0.995832 0.514653 P\n0.858203 0.995832 0.514653 P\n0.750000 0.937179 0.461113 O\n0.962147 0.813894 0.928546 O\n0.537853 0.813894 0.928546 O\n0.250000 0.802603 0.883489 O\n0.856521 0.850429 0.690478 O\n0.643479 0.850429 0.690478 O\n0.573511 0.873810 0.417258 O\n0.926489 0.873810 0.417258 O\n0.367941 0.721802 0.489943 O\n0.132059 0.721802 0.489943 O\n0.841834 0.458539 0.897303 O\n0.658166 0.458539 0.897303 O\n0.992283 0.515093 0.737484 O\n0.507717 0.515093 0.737484 O\n0.750000 0.700204 0.076151 O\n0.250000 0.299796 0.923849 O\n0.492283 0.484907 0.262516 O\n0.007717 0.484907 0.262516 O\n0.341834 0.541461 0.102697 O\n0.158166 0.541461 0.102697 O\n0.867941 0.278198 0.510057 O\n0.632059 0.278198 0.510057 O\n0.426489 0.126190 0.582742 O\n0.073511 0.126190 0.582742 O\n0.356521 0.149571 0.309522 O\n0.143479 0.149571 0.309522 O\n0.750000 0.197397 0.116511 O\n0.462147 0.186106 0.071454 O\n0.037853 0.186106 0.071454 O\n0.250000 0.062821 0.538887 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 2.6316486188116452,
"density_atomic": 0.07266200713947801,
"volume": 633.068116487629,
"volume_molar": 8.287881104688216,
"formula_full": "Li4 Nb2 P10 O30",
"formula_reduced": "Li2Nb(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -349.76111842,
"energy_per_atom": -7.603502574347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.15111842,
"band_gap": 0.0647000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.538000Z",
"spacegroup": 11
}
]
}