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{
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{
"id": "mp-1174006",
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"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-1.016729 4.811381 -1.151629\n-4.831754 -0.417433 5.991815\n5.329793 -0.109497 5.486400\nLi Mn Co O\n10 4 2 16\ndirect\n0.001516 0.876431 0.374644 Li\n0.998487 0.373568 0.875356 Li\n0.507132 0.700141 0.430947 Li\n0.506142 0.197118 0.933816 Li\n0.493860 0.052882 0.316183 Li\n0.492868 0.549860 0.819053 Li\n0.501436 0.941524 0.685677 Li\n0.500538 0.439493 0.182133 Li\n0.498565 0.308475 0.564323 Li\n0.499461 0.810507 0.067865 Li\n0.996300 0.500719 0.499693 Mn\n0.003699 0.749281 0.750308 Mn\n0.007448 0.000427 0.003857 Mn\n0.992552 0.249574 0.246143 Mn\n0.000000 0.625000 0.125001 Co\n0.000000 0.125000 0.625000 Co\n0.235726 0.954557 0.851178 O\n0.222383 0.460849 0.342226 O\n0.764273 0.295443 0.398822 O\n0.777616 0.789151 0.907774 O\n0.228522 0.701800 0.603222 O\n0.226630 0.204914 0.102636 O\n0.773370 0.045087 0.147364 O\n0.771475 0.548198 0.646778 O\n0.232271 0.850561 0.205019 O\n0.215989 0.340720 0.697117 O\n0.784011 0.909279 0.552883 O\n0.767730 0.399439 0.044981 O\n0.214838 0.106673 0.462555 O\n0.223074 0.602519 0.962748 O\n0.785162 0.143327 0.787445 O\n0.776925 0.647482 0.287252 O\n",
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},
{
"id": "mp-1182234",
"created_at": "2022-09-04T14:41:05.887907Z",
"structure_string": "Co4 Ge4\n1.0\n4.762582 3.714021 -2.514619\n-3.880038 3.482988 3.271543\n-0.014855 0.608800 3.748895\nCo Ge\n4 4\ndirect\n0.908791 0.731848 0.066326 Co\n0.980830 0.031419 0.303272 Co\n0.040215 0.520181 0.843151 Co\n0.559263 0.129345 0.993866 Co\n0.227278 0.302903 0.655235 Ge\n0.655786 0.657547 0.514620 Ge\n0.794971 0.221960 0.519386 Ge\n0.332868 0.904798 0.604144 Ge\n",
"nsites": 8,
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],
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"density": 7.778360084835856,
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"volume": 112.35398106128709,
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"formula_full": "Co4 Ge4",
"formula_reduced": "CoGe",
"formula_anonymous": "AB",
"energy": -46.84417473,
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"updated_at": "2021-11-28T01:35:17.488000Z",
"spacegroup": 8
},
{
"id": "mp-999293",
"created_at": "2022-09-04T14:41:05.890131Z",
"structure_string": "Pd2 N2\n1.0\n2.936178 0.000000 0.000000\n0.000000 2.936178 0.000000\n0.000000 0.000000 5.705426\nPd N\n2 2\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
"nsites": 4,
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"elements": [
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],
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"volume": 49.18728342420873,
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"updated_at": "2021-11-28T01:35:23.804000Z",
"spacegroup": 131
},
{
"id": "mp-24469",
"created_at": "2022-09-04T14:41:05.899451Z",
"structure_string": "Ca2 Al8 Si4 H4 O24\n1.0\n4.466806 2.576765 0.000000\n-4.466806 2.576765 0.000000\n0.000000 1.899105 19.321222\nCa Al Si H O\n2 8 4 4 24\ndirect\n0.094050 0.907563 0.749163 Ca\n0.907563 0.094050 0.249163 Ca\n0.195139 0.708602 0.357569 Al\n0.708602 0.195139 0.857569 Al\n0.332499 0.167938 0.998997 Al\n0.167938 0.332499 0.498997 Al\n0.664451 0.834325 0.999132 Al\n0.834325 0.664451 0.499132 Al\n0.466987 0.608119 0.640438 Al\n0.608119 0.466987 0.140438 Al\n0.391554 0.538194 0.854279 Si\n0.538194 0.391554 0.354279 Si\n0.288920 0.805933 0.143885 Si\n0.805933 0.288920 0.643885 Si\n0.708076 0.017727 0.438099 H\n0.017727 0.708076 0.938099 H\n0.290182 0.976558 0.561266 H\n0.976558 0.290182 0.061266 H\n0.890349 0.015190 0.447385 O\n0.015190 0.890349 0.947385 O\n0.108750 0.978432 0.550837 O\n0.978432 0.108750 0.050837 O\n0.869563 0.663885 0.319271 O\n0.663885 0.869563 0.819271 O\n0.105429 0.320220 0.678597 O\n0.320220 0.105429 0.178597 O\n0.503767 0.073170 0.330365 O\n0.073170 0.503767 0.830365 O\n0.588253 0.484719 0.051444 O\n0.484719 0.588253 0.551444 O\n0.396475 0.516313 0.938612 O\n0.516313 0.396475 0.438612 O\n0.353277 0.863396 0.059533 O\n0.863396 0.353277 0.559533 O\n0.627458 0.126838 0.946713 O\n0.126838 0.627458 0.446713 O\n0.538723 0.737228 0.177636 O\n0.737228 0.538723 0.677636 O\n0.445382 0.279600 0.820737 O\n0.279600 0.445382 0.320737 O\n0.952689 0.512676 0.167641 O\n0.512676 0.952689 0.667641 O\n",
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"Al",
"Si",
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"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.9732144006744856,
"density_atomic": 0.09443061116166618,
"volume": 444.7710279889597,
"volume_molar": 6.377318420284322,
"formula_full": "Ca2 Al8 Si4 H4 O24",
"formula_reduced": "CaAl4Si2(HO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -319.04940796,
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"updated_at": "2021-11-28T01:35:17.398000Z",
"spacegroup": 9
},
{
"id": "mp-696655",
"created_at": "2022-09-04T14:41:05.909099Z",
"structure_string": "Sb4 P6 H6 O18\n1.0\n7.375138 0.000000 0.000000\n3.230883 7.895717 0.000000\n1.675981 3.334666 8.603037\nSb P H O\n4 6 6 18\ndirect\n0.000248 0.488248 0.734939 Sb\n0.999752 0.511752 0.265061 Sb\n0.320931 0.844726 0.416432 Sb\n0.679069 0.155274 0.583568 Sb\n0.236926 0.109348 0.639118 P\n0.763074 0.890652 0.360882 P\n0.226668 0.216804 0.065160 P\n0.773332 0.783196 0.934840 P\n0.457584 0.500399 0.262411 P\n0.542416 0.499601 0.737589 P\n0.162448 0.009440 0.779699 H\n0.837552 0.990560 0.220301 H\n0.426121 0.154248 0.021492 H\n0.573879 0.845752 0.978508 H\n0.528122 0.503464 0.111692 H\n0.471878 0.496536 0.888308 H\n0.203859 0.057459 0.508460 O\n0.796141 0.942541 0.491540 O\n0.455507 0.055389 0.673686 O\n0.544493 0.944611 0.326314 O\n0.123695 0.313795 0.598433 O\n0.876305 0.686205 0.401567 O\n0.176633 0.063480 0.201199 O\n0.823367 0.936520 0.798801 O\n0.191487 0.390226 0.095279 O\n0.808513 0.609774 0.904721 O\n0.112191 0.258619 0.921103 O\n0.887809 0.741381 0.078897 O\n0.228941 0.592668 0.253295 O\n0.771059 0.407332 0.746705 O\n0.516577 0.298704 0.368377 O\n0.483423 0.701296 0.631623 O\n0.539280 0.615086 0.305475 O\n0.460720 0.384914 0.694525 O\n",
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"elements": [
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],
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"density": 3.2049839657109636,
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"volume": 500.9720719534794,
"volume_molar": 8.873306865096179,
"formula_full": "Sb4 P6 H6 O18",
"formula_reduced": "Sb2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -223.20210355,
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"spacegroup": 2
},
{
"id": "mp-1030505",
"created_at": "2022-09-04T14:41:05.911310Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.690827 -2.928598 0.000000\n1.690827 2.928598 0.000000\n0.000000 0.000000 38.480298\nTe Mo W Se\n2 1 3 6\ndirect\n0.000000 0.000000 0.706622 Te\n0.000000 0.000000 0.608465 Te\n0.000000 0.000000 0.093912 Mo\n0.000000 0.000000 0.469660 W\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657580 W\n0.000000 0.000000 0.324927 Se\n0.333333 0.666667 0.050960 Se\n0.333333 0.666667 0.426523 Se\n0.333333 0.666667 0.136885 Se\n0.333333 0.666667 0.512765 Se\n0.000000 0.000000 0.238652 Se\n",
"nsites": 12,
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"elements": [
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"W",
"Se"
],
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"volume": 381.08982907375224,
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"formula_full": "Te2 Mo1 W3 Se6",
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"energy": -85.14556492,
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},
{
"id": "mp-1356909",
"created_at": "2022-09-04T14:41:05.911295Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n-8.252332 0.000000 0.000000\n4.035881 7.273049 0.000000\n-0.110590 -4.523463 -7.549438\nLi Mn P O\n4 4 6 24\ndirect\n0.681974 0.743420 0.861017 Li\n0.261683 0.066833 0.872166 Li\n0.738317 0.933167 0.127834 Li\n0.318026 0.256580 0.138983 Li\n0.657237 0.351577 0.956868 Mn\n0.145234 0.851808 0.433115 Mn\n0.854766 0.148192 0.566885 Mn\n0.342763 0.648423 0.043132 Mn\n0.539151 0.048911 0.747101 P\n0.262082 0.464639 0.757508 P\n0.963540 0.746443 0.748130 P\n0.036460 0.253557 0.251870 P\n0.737918 0.535361 0.242492 P\n0.460849 0.951089 0.252899 P\n0.533896 0.841003 0.906157 O\n0.482704 0.506426 0.802745 O\n0.516179 0.176761 0.813793 O\n0.224749 0.469885 0.914226 O\n0.165403 0.789692 0.888967 O\n0.142435 0.257895 0.753200 O\n0.382894 0.024977 0.582161 O\n0.209219 0.619042 0.582319 O\n0.829343 0.532506 0.806811 O\n0.881734 0.886027 0.737781 O\n0.984453 0.795299 0.568668 O\n0.745949 0.124021 0.735052 O\n0.254051 0.875979 0.264948 O\n0.015547 0.204701 0.431332 O\n0.118266 0.113973 0.262219 O\n0.170657 0.467494 0.193189 O\n0.790781 0.380958 0.417681 O\n0.617106 0.975023 0.417839 O\n0.857565 0.742105 0.246800 O\n0.834597 0.210308 0.111033 O\n0.775251 0.530115 0.085774 O\n0.483821 0.823239 0.186207 O\n0.517296 0.493574 0.197255 O\n0.466104 0.158997 0.093843 O\n",
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{
"id": "mp-1246632",
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"structure_string": "Ta16 Ag16 N32\n1.0\n5.923684 0.000000 0.000000\n0.000000 11.867382 0.000000\n0.000000 0.000000 14.483300\nTa Ag N\n16 16 32\ndirect\n0.666410 0.031446 0.314977 Ta\n0.166410 0.468554 0.685023 Ta\n0.333590 0.531446 0.185023 Ta\n0.833590 0.968554 0.814977 Ta\n0.333590 0.968554 0.685023 Ta\n0.833590 0.531446 0.314977 Ta\n0.666410 0.468554 0.814977 Ta\n0.166410 0.031446 0.185023 Ta\n0.774638 0.284762 0.440025 Ta\n0.274638 0.215238 0.559975 Ta\n0.225362 0.784762 0.059975 Ta\n0.725362 0.715238 0.940025 Ta\n0.225362 0.715238 0.559975 Ta\n0.725362 0.784762 0.440025 Ta\n0.774638 0.215238 0.940025 Ta\n0.274638 0.284762 0.059975 Ta\n0.212467 0.997845 0.433608 Ag\n0.712467 0.502155 0.566392 Ag\n0.787533 0.497845 0.066392 Ag\n0.287533 0.002155 0.933608 Ag\n0.787533 0.002155 0.566392 Ag\n0.287533 0.497845 0.433608 Ag\n0.212467 0.502155 0.933608 Ag\n0.712467 0.997845 0.066392 Ag\n0.191349 0.271087 0.303706 Ag\n0.691349 0.228913 0.696294 Ag\n0.808651 0.771087 0.196294 Ag\n0.308651 0.728913 0.803706 Ag\n0.808651 0.728913 0.696294 Ag\n0.308651 0.771087 0.303706 Ag\n0.191349 0.228913 0.803706 Ag\n0.691349 0.271087 0.196294 Ag\n0.101046 0.267443 0.454591 N\n0.601046 0.232557 0.545409 N\n0.898954 0.767443 0.045409 N\n0.398954 0.732557 0.954591 N\n0.898954 0.732557 0.545409 N\n0.398954 0.767443 0.454591 N\n0.101046 0.232557 0.954591 N\n0.601046 0.267443 0.045409 N\n0.712971 0.446108 0.419187 N\n0.212971 0.053892 0.580813 N\n0.287029 0.946108 0.080813 N\n0.787029 0.553892 0.919187 N\n0.287029 0.553892 0.580813 N\n0.787029 0.946108 0.419187 N\n0.712971 0.053892 0.919187 N\n0.212971 0.446108 0.080813 N\n0.681713 0.193797 0.334643 N\n0.181713 0.306203 0.665357 N\n0.318287 0.693797 0.165357 N\n0.818287 0.806203 0.834643 N\n0.318287 0.806203 0.665357 N\n0.818287 0.693797 0.334643 N\n0.681713 0.306203 0.834643 N\n0.181713 0.193797 0.165357 N\n0.649571 0.489905 0.208118 N\n0.149571 0.010095 0.791882 N\n0.350429 0.989905 0.291882 N\n0.850429 0.510095 0.708118 N\n0.350429 0.510095 0.791882 N\n0.850429 0.989905 0.208118 N\n0.649571 0.010095 0.708118 N\n0.149571 0.489905 0.291882 N\n",
"nsites": 64,
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"formula_full": "Ta16 Ag16 N32",
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{
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{
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{
"id": "mp-863395",
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"structure_string": "Li12 Co12 P12 O48\n1.0\n7.536320 0.000000 0.000000\n0.000000 8.454401 0.000000\n0.000000 8.217752 15.003396\nLi Co P O\n12 12 12 48\ndirect\n0.760731 0.858880 0.593336 Li\n0.731012 0.177266 0.229782 Li\n0.767646 0.463476 0.924161 Li\n0.267646 0.536524 0.575839 Li\n0.231012 0.822734 0.270218 Li\n0.260731 0.141120 0.906664 Li\n0.739269 0.858880 0.093336 Li\n0.768988 0.177266 0.729782 Li\n0.732354 0.463476 0.424161 Li\n0.232354 0.536524 0.075839 Li\n0.268988 0.822734 0.770218 Li\n0.239269 0.141120 0.406664 Li\n0.481685 0.208060 0.064696 Co\n0.523385 0.853390 0.409461 Co\n0.386375 0.509806 0.752943 Co\n0.886375 0.490194 0.747057 Co\n0.023385 0.146610 0.090539 Co\n0.981685 0.791940 0.435304 Co\n0.018315 0.208060 0.564696 Co\n0.976615 0.853390 0.909461 Co\n0.113625 0.509806 0.252943 Co\n0.613625 0.490194 0.247057 Co\n0.476615 0.146610 0.590539 Co\n0.518315 0.791940 0.935304 Co\n0.183819 0.863488 0.588280 P\n0.320422 0.185862 0.227642 P\n0.176539 0.468903 0.928243 P\n0.676539 0.531097 0.571757 P\n0.820422 0.814138 0.272358 P\n0.683819 0.136512 0.911720 P\n0.316181 0.863488 0.088280 P\n0.179578 0.185862 0.727642 P\n0.323461 0.468903 0.428243 P\n0.823461 0.531097 0.071757 P\n0.679578 0.814138 0.772358 P\n0.816181 0.136512 0.411720 P\n0.990021 0.058844 0.394186 O\n0.859632 0.326247 0.121595 O\n0.686080 0.979763 0.466565 O\n0.775151 0.634448 0.793593 O\n0.305115 0.413480 0.008897 O\n0.498580 0.240812 0.174446 O\n0.359016 0.070102 0.328680 O\n0.266490 0.735049 0.681299 O\n0.002104 0.360178 0.964087 O\n0.137774 0.752891 0.539980 O\n0.260707 0.404900 0.864184 O\n0.206515 0.081728 0.192121 O\n0.760707 0.595100 0.635816 O\n0.706515 0.918272 0.307879 O\n0.637774 0.247109 0.960020 O\n0.502104 0.639822 0.535913 O\n0.766490 0.264951 0.818701 O\n0.859016 0.929898 0.171320 O\n0.998580 0.759188 0.325554 O\n0.275151 0.365552 0.706407 O\n0.805115 0.586520 0.491103 O\n0.186080 0.020237 0.033435 O\n0.359632 0.673753 0.378405 O\n0.490021 0.941156 0.105814 O\n0.509979 0.058844 0.894186 O\n0.640368 0.326247 0.621595 O\n0.813920 0.979763 0.966565 O\n0.194885 0.413480 0.508897 O\n0.724849 0.634448 0.293593 O\n0.001420 0.240812 0.674446 O\n0.140984 0.070102 0.828680 O\n0.233510 0.735049 0.181299 O\n0.497896 0.360178 0.464087 O\n0.362226 0.752891 0.039980 O\n0.293485 0.081728 0.692121 O\n0.239293 0.404900 0.364184 O\n0.793485 0.918272 0.807879 O\n0.739293 0.595100 0.135816 O\n0.862226 0.247109 0.460020 O\n0.997896 0.639822 0.035913 O\n0.733510 0.264951 0.318701 O\n0.640984 0.929898 0.671320 O\n0.501420 0.759188 0.825554 O\n0.694885 0.586520 0.991103 O\n0.224849 0.365552 0.206407 O\n0.313920 0.020237 0.533435 O\n0.140368 0.673753 0.878405 O\n0.009979 0.941156 0.605814 O\n",
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{
"id": "mp-774407",
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]
}