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{
"id": "mp-764932",
"created_at": "2022-09-04T14:45:14.208133Z",
"structure_string": "Li6 Fe8 B8 O24\n1.0\n2.653211 -4.516035 0.016149\n7.840467 4.494613 -0.027470\n-2.779064 -4.246983 10.307961\nLi Fe B O\n6 8 8 24\ndirect\n0.170208 0.160000 0.333683 Li\n0.358460 0.292055 0.598861 Li\n0.609842 0.049861 0.087633 Li\n0.917991 0.425700 0.836948 Li\n0.681772 0.653791 0.331334 Li\n0.421595 0.934765 0.834302 Li\n0.399765 0.273793 0.874615 Fe\n0.090605 0.238776 0.118205 Fe\n0.839706 0.136037 0.622082 Fe\n0.659808 0.345085 0.371855 Fe\n0.349148 0.646453 0.621775 Fe\n0.155406 0.845769 0.363187 Fe\n0.908588 0.777585 0.870437 Fe\n0.606738 0.713497 0.110440 Fe\n0.640032 0.015123 0.373652 B\n0.894471 0.106446 0.872983 B\n0.151872 0.524179 0.377924 B\n0.407989 0.600275 0.860814 B\n0.857435 0.476377 0.623633 B\n0.595005 0.388260 0.125790 B\n0.342522 0.978525 0.618211 B\n0.098434 0.902311 0.130292 B\n0.138421 0.116115 0.902190 O\n0.444754 0.127618 0.659107 O\n0.230170 0.035858 0.138620 O\n0.492976 0.151600 0.388854 O\n0.891020 0.029695 0.399382 O\n0.799587 0.216649 0.830424 O\n0.266042 0.472589 0.853542 O\n0.055100 0.374529 0.344356 O\n0.694938 0.273101 0.165268 O\n0.613800 0.467218 0.588077 O\n0.977894 0.345461 0.630503 O\n0.384221 0.351655 0.067894 O\n0.643087 0.617347 0.901994 O\n0.389458 0.547029 0.421542 O\n0.317733 0.720148 0.823096 O\n0.976226 0.619394 0.655105 O\n0.705495 0.529118 0.148134 O\n0.200349 0.791928 0.172035 O\n0.137708 0.955631 0.555088 O\n0.444356 0.856724 0.644100 O\n0.025545 0.648906 0.365904 O\n0.740999 0.989353 0.890671 O\n0.543188 0.864350 0.337578 O\n0.868541 0.876602 0.084450 O\n",
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"formula_full": "Li6 Fe8 B8 O24",
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"updated_at": "2021-11-28T01:36:52.629000Z",
"spacegroup": 1
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{
"id": "mp-26721",
"created_at": "2022-09-04T14:45:14.217376Z",
"structure_string": "Li4 Nb2 P4 O16\n1.0\n8.169266 0.000000 0.000000\n0.000000 5.147372 0.000000\n0.000000 4.626367 7.715371\nLi Nb P O\n4 2 4 16\ndirect\n0.371265 0.502009 0.096597 Li\n0.871265 0.497991 0.403403 Li\n0.128735 0.502009 0.596597 Li\n0.628735 0.497991 0.903403 Li\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.309328 0.833200 0.703470 P\n0.690672 0.166800 0.296530 P\n0.809328 0.166800 0.796530 P\n0.190672 0.833200 0.203470 P\n0.868044 0.295747 0.241450 O\n0.368044 0.704253 0.258550 O\n0.631956 0.295747 0.741450 O\n0.926420 0.304366 0.646176 O\n0.131956 0.704253 0.758550 O\n0.354574 0.767472 0.556630 O\n0.645426 0.232528 0.443370 O\n0.686127 0.809499 0.386738 O\n0.426420 0.695634 0.853824 O\n0.073580 0.695634 0.353824 O\n0.573580 0.304366 0.146176 O\n0.186127 0.190501 0.113262 O\n0.813873 0.809499 0.886738 O\n0.145426 0.767472 0.056630 O\n0.313873 0.190501 0.613262 O\n0.854574 0.232528 0.943370 O\n",
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"elements": [
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"O"
],
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"volume": 324.4332876401113,
"volume_molar": 7.514549713070456,
"formula_full": "Li4 Nb2 P4 O16",
"formula_reduced": "Li2Nb(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -200.05960839,
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"spacegroup": 14
},
{
"id": "mp-1209915",
"created_at": "2022-09-04T14:45:14.211393Z",
"structure_string": "Pr11 O20\n1.0\n6.896696 0.000000 0.000000\n-1.066394 6.954274 0.000000\n-0.479216 -0.941760 10.705750\nPr O\n11 20\ndirect\n0.183016 0.111546 0.366653 Pr\n0.816984 0.888454 0.633347 Pr\n0.366107 0.143578 0.722970 Pr\n0.633893 0.856422 0.277030 Pr\n0.271714 0.637419 0.522820 Pr\n0.728286 0.362581 0.477180 Pr\n0.529060 0.267009 0.077994 Pr\n0.470940 0.732991 0.922006 Pr\n0.000000 0.000000 0.000000 Pr\n0.127112 0.552720 0.173548 Pr\n0.872888 0.447280 0.826452 Pr\n0.540323 0.178623 0.297216 O\n0.459677 0.821377 0.702784 O\n0.040745 0.426231 0.371373 O\n0.959255 0.573769 0.628627 O\n0.202109 0.224549 0.157771 O\n0.797891 0.775451 0.842229 O\n0.371450 0.325079 0.538576 O\n0.628550 0.674921 0.461424 O\n0.035356 0.158709 0.798052 O\n0.964644 0.841291 0.201948 O\n0.850386 0.055328 0.435802 O\n0.149614 0.944672 0.564198 O\n0.874618 0.338040 0.038462 O\n0.125382 0.661960 0.961538 O\n0.332909 0.033559 0.931596 O\n0.667091 0.966441 0.068404 O\n0.468444 0.593874 0.127210 O\n0.531556 0.406126 0.872790 O\n0.293351 0.797936 0.332875 O\n0.706649 0.202064 0.667125 O\n",
"nsites": 31,
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"elements": [
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"density_atomic": 0.060374245332456396,
"volume": 513.4639750657853,
"volume_molar": 9.974684945275127,
"formula_full": "Pr11 O20",
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"formula_anonymous": "A11B20",
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"updated_at": "2021-11-28T01:36:55.653000Z",
"spacegroup": 2
},
{
"id": "mp-1037859",
"created_at": "2022-09-04T14:45:14.215658Z",
"structure_string": "Mg30 Mn1 Cd1 O32\n1.0\n8.580883 0.000000 0.000000\n0.000000 8.580883 0.000000\n0.000000 0.000000 8.585976\nMg Mn Cd O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253563 0.248584 Mg\n0.000000 0.253563 0.751416 Mg\n0.000000 0.746437 0.248584 Mg\n0.000000 0.746437 0.751416 Mg\n0.500000 0.250141 0.249732 Mg\n0.500000 0.250141 0.750268 Mg\n0.500000 0.749859 0.249732 Mg\n0.500000 0.749859 0.750268 Mg\n0.253563 0.000000 0.248584 Mg\n0.253563 0.000000 0.751416 Mg\n0.250141 0.500000 0.249732 Mg\n0.250141 0.500000 0.750268 Mg\n0.746437 0.000000 0.248584 Mg\n0.746437 0.000000 0.751416 Mg\n0.749859 0.500000 0.249732 Mg\n0.749859 0.500000 0.750268 Mg\n0.250946 0.250946 0.000000 Mg\n0.252300 0.252300 0.500000 Mg\n0.250946 0.749054 0.000000 Mg\n0.252300 0.747700 0.500000 Mg\n0.749054 0.250946 0.000000 Mg\n0.747700 0.252300 0.500000 Mg\n0.749054 0.749054 0.000000 Mg\n0.747700 0.747700 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cd\n0.258258 0.000000 0.000000 O\n0.264759 0.000000 0.500000 O\n0.251318 0.500000 0.000000 O\n0.252143 0.500000 0.500000 O\n0.741742 0.000000 0.000000 O\n0.735241 0.000000 0.500000 O\n0.748682 0.500000 0.000000 O\n0.747857 0.500000 0.500000 O\n0.249355 0.249355 0.250074 O\n0.249355 0.249355 0.749926 O\n0.249355 0.750645 0.250074 O\n0.249355 0.750645 0.749926 O\n0.750645 0.249355 0.250074 O\n0.750645 0.249355 0.749926 O\n0.750645 0.750645 0.250074 O\n0.750645 0.750645 0.749926 O\n0.000000 0.000000 0.242127 O\n0.000000 0.000000 0.757873 O\n0.000000 0.500000 0.248772 O\n0.000000 0.500000 0.751228 O\n0.500000 0.000000 0.248772 O\n0.500000 0.000000 0.751228 O\n0.500000 0.500000 0.249558 O\n0.500000 0.500000 0.750442 O\n0.000000 0.258258 0.000000 O\n0.000000 0.264759 0.500000 O\n0.000000 0.741742 0.000000 O\n0.000000 0.735241 0.500000 O\n0.500000 0.251318 0.000000 O\n0.500000 0.252143 0.500000 O\n0.500000 0.748682 0.000000 O\n0.500000 0.747857 0.500000 O\n",
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"volume": 632.1987474132163,
"volume_molar": 5.948734133153241,
"formula_full": "Mg30 Mn1 Cd1 O32",
"formula_reduced": "Mg30MnCdO32",
"formula_anonymous": "ABC30D32",
"energy": -405.21128602,
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"spacegroup": 123
},
{
"id": "mp-1215369",
"created_at": "2022-09-04T14:45:14.249808Z",
"structure_string": "Zr4 Sc1 Ni5 Sn5\n1.0\n17.899135 -2.190080 0.000000\n17.899135 2.190080 0.000000\n17.631164 0.000000 3.783852\nZr Sc Ni Sn\n4 1 5 5\ndirect\n0.650287 0.650287 0.650287 Zr\n0.250161 0.250161 0.250161 Zr\n0.850058 0.850058 0.850058 Zr\n0.450098 0.450098 0.450098 Zr\n0.049697 0.049697 0.049697 Sc\n0.999596 0.999596 0.999596 Ni\n0.599907 0.599907 0.599907 Ni\n0.200033 0.200033 0.200033 Ni\n0.800052 0.800052 0.800052 Ni\n0.400481 0.400481 0.400481 Ni\n0.350115 0.350115 0.350115 Sn\n0.149963 0.149963 0.149963 Sn\n0.749790 0.749790 0.749790 Sn\n0.949854 0.949854 0.949854 Sn\n0.549908 0.549908 0.549908 Sn\n",
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{
"id": "mp-778325",
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"structure_string": "Li4 Ti2 V6 O16\n1.0\n5.162138 2.949327 0.000000\n-5.162138 2.949327 0.000000\n0.000000 0.016305 9.573582\nLi Ti V O\n4 2 6 16\ndirect\n0.327902 0.663595 0.893027 Li\n0.003615 0.007268 0.995082 Li\n0.007268 0.003615 0.495082 Li\n0.663595 0.327902 0.393027 Li\n0.331991 0.671221 0.495542 Ti\n0.671221 0.331991 0.995542 Ti\n0.656459 0.826310 0.213874 V\n0.170253 0.828696 0.213351 V\n0.828696 0.170253 0.713351 V\n0.351770 0.179375 0.719940 V\n0.179375 0.351770 0.219940 V\n0.826310 0.656459 0.713874 V\n0.667421 0.833676 0.595513 O\n0.475757 0.511753 0.344417 O\n0.323372 0.645484 0.101296 O\n0.006320 0.017246 0.306950 O\n0.017246 0.006320 0.806950 O\n0.170340 0.339564 0.596627 O\n0.480407 0.956422 0.341559 O\n0.038443 0.513265 0.343072 O\n0.831599 0.170775 0.093670 O\n0.170775 0.831599 0.593670 O\n0.956422 0.480407 0.841559 O\n0.513265 0.038443 0.843072 O\n0.645484 0.323372 0.601296 O\n0.833676 0.667421 0.095513 O\n0.511753 0.475757 0.844417 O\n0.339564 0.170340 0.096627 O\n",
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"formula_full": "Li4 Ti2 V6 O16",
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"spacegroup": 9
},
{
"id": "mp-567822",
"created_at": "2022-09-04T14:45:14.256328Z",
"structure_string": "Sr3 In11\n1.0\n-2.552629 5.660635 7.160474\n2.552629 -5.660635 7.160474\n2.552629 5.660635 -7.160474\nSr In\n3 11\ndirect\n0.691254 0.691254 0.000000 Sr\n0.308746 0.308746 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.579674 0.853689 0.725985 In\n0.127704 0.853689 0.274015 In\n0.028885 0.657114 0.371771 In\n0.420326 0.146311 0.274015 In\n0.971115 0.342886 0.628229 In\n0.690728 0.500000 0.190728 In\n0.309272 0.500000 0.809272 In\n0.872296 0.146311 0.725985 In\n0.714657 0.342886 0.371771 In\n0.500000 0.000000 0.500000 In\n0.285343 0.657114 0.628229 In\n",
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{
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{
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"structure_string": "Mn6 P8 O28\n1.0\n-4.294560 6.707918 -0.307243\n-5.614259 -0.047701 6.189423\n7.556461 6.098504 2.764620\nMn P O\n6 8 28\ndirect\n0.999319 0.000065 0.999938 Mn\n0.060482 0.662691 0.474044 Mn\n0.941415 0.336923 0.525568 Mn\n0.500284 0.999745 0.500121 Mn\n0.559761 0.662592 0.974550 Mn\n0.439301 0.337515 0.026091 Mn\n0.509646 0.925509 0.797310 P\n0.009462 0.926754 0.297931 P\n0.990328 0.074501 0.702721 P\n0.490310 0.073456 0.202108 P\n0.609760 0.308067 0.700984 P\n0.108899 0.307051 0.201256 P\n0.890372 0.691890 0.798947 P\n0.391008 0.692863 0.298688 P\n0.529159 0.423822 0.864638 O\n0.028771 0.420959 0.365215 O\n0.971019 0.575888 0.635364 O\n0.471160 0.578836 0.134785 O\n0.675248 0.416760 0.628910 O\n0.172843 0.417565 0.130499 O\n0.825089 0.583158 0.871138 O\n0.327128 0.582385 0.369533 O\n0.510114 0.883427 0.637593 O\n0.009761 0.885096 0.138284 O\n0.989712 0.116721 0.862465 O\n0.489719 0.115212 0.361789 O\n0.723237 0.870098 0.807261 O\n0.222782 0.871252 0.308237 O\n0.776900 0.129714 0.692521 O\n0.277089 0.128567 0.191528 O\n0.026045 0.769753 0.862249 O\n0.526633 0.770514 0.362264 O\n0.474016 0.230263 0.637653 O\n0.973163 0.229570 0.137631 O\n0.578071 0.871351 0.116911 O\n0.079078 0.873365 0.617397 O\n0.922151 0.128885 0.383165 O\n0.421142 0.126705 0.882561 O\n0.067302 0.189534 0.642770 O\n0.569123 0.186622 0.141988 O\n0.432774 0.810556 0.857326 O\n0.930422 0.813797 0.358070 O\n",
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{
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{
"id": "mp-1112272",
"created_at": "2022-09-04T14:45:14.327587Z",
"structure_string": "K2 Tl1 Ag1 F6\n1.0\n0.000000 4.575376 4.575376\n4.575376 0.000000 4.575376\n4.575376 4.575376 0.000000\nK Tl Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.758721 0.241279 0.241279 F\n0.241279 0.241279 0.758721 F\n0.241279 0.758721 0.758721 F\n0.241279 0.758721 0.241279 F\n0.758721 0.241279 0.758721 F\n0.758721 0.758721 0.241279 F\n",
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{
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.040026 0.000000 0.000000\n0.000000 7.602064 0.000000\n0.000000 0.000000 7.767381\nLi Cr P O\n4 4 4 20\ndirect\n0.750000 0.640067 0.164135 Li\n0.250000 0.859933 0.664135 Li\n0.750000 0.140067 0.335865 Li\n0.250000 0.359933 0.835865 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.639910 0.165790 P\n0.750000 0.860090 0.665790 P\n0.250000 0.139910 0.334210 P\n0.750000 0.360090 0.834210 P\n0.750000 0.499147 0.969418 O\n0.250000 0.612994 0.589124 O\n0.039247 0.633373 0.283004 O\n0.460753 0.633373 0.283004 O\n0.750000 0.668761 0.579905 O\n0.250000 0.831239 0.079905 O\n0.539247 0.866627 0.783004 O\n0.960753 0.866627 0.783004 O\n0.750000 0.887006 0.089124 O\n0.250000 0.000853 0.469418 O\n0.750000 0.999147 0.530582 O\n0.250000 0.112994 0.910876 O\n0.039247 0.133373 0.216996 O\n0.460753 0.133373 0.216996 O\n0.750000 0.168761 0.920095 O\n0.250000 0.331239 0.420095 O\n0.539247 0.366627 0.716996 O\n0.960753 0.366627 0.716996 O\n0.750000 0.387006 0.410876 O\n0.250000 0.500853 0.030582 O\n",
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}
]
}