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{
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{
"id": "mp-1210618",
"created_at": "2022-09-04T14:44:31.176238Z",
"structure_string": "Mn12 Si4 Ni4\n1.0\n6.053513 0.000000 0.000000\n0.000000 6.053513 0.000000\n0.000000 0.000000 6.053513\nMn Si Ni\n12 4 4\ndirect\n0.123281 0.203598 0.454707 Mn\n0.376719 0.796402 0.954707 Mn\n0.876719 0.703598 0.045293 Mn\n0.454707 0.123281 0.203598 Mn\n0.623281 0.296402 0.545293 Mn\n0.954707 0.376719 0.796402 Mn\n0.045293 0.876719 0.703598 Mn\n0.545293 0.623281 0.296402 Mn\n0.203598 0.454707 0.123281 Mn\n0.703598 0.045293 0.876719 Mn\n0.296402 0.545293 0.623281 Mn\n0.796402 0.954707 0.376719 Mn\n0.062755 0.062755 0.062755 Si\n0.437245 0.937245 0.562755 Si\n0.937245 0.562755 0.437245 Si\n0.562755 0.437245 0.937245 Si\n0.686714 0.686714 0.686714 Ni\n0.813286 0.313286 0.186714 Ni\n0.313286 0.186714 0.813286 Ni\n0.186714 0.813286 0.313286 Ni\n",
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"formula_full": "Mn12 Si4 Ni4",
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},
{
"id": "mp-558194",
"created_at": "2022-09-04T14:40:39.504903Z",
"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n3.984551 3.941978 0.000000\n-3.984551 3.941978 0.000000\n0.000000 0.009100 7.958428\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.246933 0.753067 0.500000 Na\n0.753067 0.246933 0.500000 Na\n0.753801 0.246199 0.000000 La\n0.246199 0.753801 0.000000 La\n0.251894 0.251894 0.743830 Mg\n0.748106 0.748106 0.256170 Mg\n0.751596 0.751596 0.738108 W\n0.248404 0.248404 0.261892 W\n0.697705 0.697705 0.510266 O\n0.490730 0.490730 0.187997 O\n0.990826 0.506405 0.771127 O\n0.991173 0.991173 0.706500 O\n0.193172 0.193172 0.005797 O\n0.008827 0.008827 0.293500 O\n0.806828 0.806828 0.994203 O\n0.506405 0.990826 0.771127 O\n0.302295 0.302295 0.489734 O\n0.009174 0.493595 0.228873 O\n0.493595 0.009174 0.228873 O\n0.509270 0.509270 0.812003 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.079997998682845,
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"formula_full": "Na2 La2 Mg2 W2 O12",
"formula_reduced": "NaLaMgWO6",
"formula_anonymous": "ABCDE6",
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"band_gap": 3.4890000000000003,
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"updated_at": "2021-11-28T01:35:09.102000Z",
"spacegroup": 12
},
{
"id": "mp-1105402",
"created_at": "2022-09-04T14:41:14.014132Z",
"structure_string": "Sr4 Dy2 Mo2 O12\n1.0\n5.840154 0.000000 0.000000\n0.000000 5.885288 0.000000\n-5.761807 0.000000 8.358276\nSr Dy Mo O\n4 2 2 12\ndirect\n0.244677 0.465359 0.748004 Sr\n0.244677 0.034641 0.248004 Sr\n0.755323 0.534641 0.251996 Sr\n0.755323 0.965359 0.751996 Sr\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.763357 0.189588 0.535394 O\n0.763357 0.310412 0.035394 O\n0.236643 0.810412 0.464606 O\n0.236643 0.689588 0.964606 O\n0.153840 0.218403 0.959641 O\n0.153840 0.281597 0.459641 O\n0.846160 0.781597 0.040359 O\n0.846160 0.718403 0.540359 O\n0.311939 0.016955 0.736942 O\n0.311939 0.483045 0.236942 O\n0.688061 0.983045 0.263058 O\n0.688061 0.516955 0.763058 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Dy",
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],
"chemical_system": "Dy-Mo-O-Sr",
"density": 6.123235869153924,
"density_atomic": 0.06961795602648915,
"volume": 287.2822062226322,
"volume_molar": 8.650269418580196,
"formula_full": "Sr4 Dy2 Mo2 O12",
"formula_reduced": "Sr2DyMoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.932403,
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"spacegroup": 14
},
{
"id": "mp-19131",
"created_at": "2022-09-04T14:39:45.284670Z",
"structure_string": "Li6 Mn6 B6 O18\n1.0\n0.000000 0.000000 6.389366\n8.270420 -0.000001 0.000000\n-4.135209 7.162394 3.194683\nLi Mn B O\n6 6 6 18\ndirect\n0.891468 0.701429 0.717065 Li\n0.391468 0.701429 0.717065 Li\n0.757818 0.282935 0.984365 Li\n0.257818 0.282935 0.984365 Li\n0.100715 0.015635 0.298571 Li\n0.600715 0.015635 0.298571 Li\n0.494759 0.638881 0.010482 Mn\n0.185800 0.989518 0.628399 Mn\n0.319441 0.371601 0.361119 Mn\n0.994759 0.638881 0.010482 Mn\n0.685800 0.989518 0.628399 Mn\n0.819441 0.371601 0.361119 Mn\n0.916667 0.333333 0.666667 B\n0.416667 0.333333 0.666667 B\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 B\n0.083333 0.666667 0.333333 B\n0.583333 0.666667 0.333333 B\n0.960809 0.139654 0.578381 O\n0.460809 0.139654 0.578381 O\n0.819827 0.438727 0.860346 O\n0.319827 0.438727 0.860346 O\n0.969363 0.421619 0.561273 O\n0.469363 0.421619 0.561273 O\n0.539290 0.115014 0.921420 O\n0.039290 0.115014 0.921420 O\n0.557507 0.806406 0.884986 O\n0.057507 0.806406 0.884986 O\n0.903203 0.078580 0.193594 O\n0.403203 0.078580 0.193594 O\n0.139529 0.747919 0.220943 O\n0.639529 0.747919 0.220943 O\n0.123959 0.473024 0.252082 O\n0.623959 0.473024 0.252082 O\n0.986512 0.779057 0.526976 O\n0.486512 0.779057 0.526976 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mn",
"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1770336228965825,
"density_atomic": 0.09511718568588569,
"volume": 378.4805000316782,
"volume_molar": 6.33128568362764,
"formula_full": "Li6 Mn6 B6 O18",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -286.07986161,
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"updated_at": "2021-11-28T01:34:40.610000Z",
"spacegroup": 174
},
{
"id": "mp-757155",
"created_at": "2022-09-04T14:43:09.103354Z",
"structure_string": "Nb2 P8 O24\n1.0\n4.284328 6.130760 0.000000\n-4.284328 6.130760 0.000000\n0.000000 4.974948 8.973413\nNb P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.311418 0.320099 0.694921 P\n0.258999 0.726625 0.468916 P\n0.273375 0.741001 0.031084 P\n0.320099 0.311418 0.194921 P\n0.679901 0.688582 0.805079 P\n0.726625 0.258999 0.968916 P\n0.741001 0.273375 0.531084 P\n0.688582 0.679901 0.305079 P\n0.802244 0.658283 0.152176 O\n0.805305 0.330606 0.054962 O\n0.330606 0.805305 0.554962 O\n0.464713 0.668201 0.338878 O\n0.224667 0.505122 0.573397 O\n0.314183 0.131569 0.670963 O\n0.505122 0.224667 0.073397 O\n0.341717 0.197756 0.347824 O\n0.091814 0.843154 0.410443 O\n0.331799 0.535287 0.161122 O\n0.868431 0.685817 0.829037 O\n0.156846 0.908186 0.089557 O\n0.843154 0.091814 0.910443 O\n0.131569 0.314183 0.170963 O\n0.668201 0.464713 0.838878 O\n0.908186 0.156846 0.589557 O\n0.658283 0.802244 0.652176 O\n0.494878 0.775333 0.926603 O\n0.685817 0.868431 0.329037 O\n0.775333 0.494878 0.426603 O\n0.535287 0.331799 0.661122 O\n0.669394 0.194695 0.445038 O\n0.194695 0.669394 0.945038 O\n0.197756 0.341717 0.847824 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 2.880044304269665,
"density_atomic": 0.0721263969076424,
"volume": 471.3946829138974,
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"formula_full": "Nb2 P8 O24",
"formula_reduced": "Nb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -270.1869138,
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"updated_at": "2021-11-28T01:36:01.478000Z",
"spacegroup": 15
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{
"id": "mp-6268",
"created_at": "2022-09-04T14:42:06.262046Z",
"structure_string": "K8 Ti8 P8 O40\n1.0\n6.492555 0.000000 0.000000\n0.000000 10.703715 0.000000\n0.000000 0.000000 12.984994\nK Ti P O\n8 8 8 40\ndirect\n0.200881 0.565632 0.606058 K\n0.219952 0.810580 0.375620 K\n0.719952 0.310580 0.124380 K\n0.280048 0.810580 0.875620 K\n0.780048 0.310580 0.624380 K\n0.700881 0.065632 0.893942 K\n0.299119 0.565632 0.106058 K\n0.799119 0.065632 0.393942 K\n0.764343 0.754583 0.745649 Ti\n0.235657 0.254583 0.254351 Ti\n0.735657 0.754583 0.245649 Ti\n0.264343 0.254583 0.754351 Ti\n0.999519 0.504223 0.871226 Ti\n0.000481 0.004223 0.128774 Ti\n0.500481 0.504223 0.371226 Ti\n0.499519 0.004223 0.628774 Ti\n0.839540 0.761916 0.998306 P\n0.339540 0.261916 0.501694 P\n0.660460 0.761916 0.498306 P\n0.160460 0.261916 0.001694 P\n0.503391 0.512691 0.819558 P\n0.496609 0.012691 0.180442 P\n0.996609 0.512691 0.319558 P\n0.003391 0.012691 0.680442 P\n0.963226 0.898926 0.752002 O\n0.036774 0.398926 0.247998 O\n0.536774 0.898926 0.252002 O\n0.463226 0.398926 0.747998 O\n0.039512 0.128158 0.751943 O\n0.960488 0.628158 0.248057 O\n0.460488 0.128158 0.251943 O\n0.539512 0.628158 0.748057 O\n0.194101 0.986655 0.612558 O\n0.805899 0.486655 0.387442 O\n0.305899 0.986655 0.112558 O\n0.694101 0.486655 0.887442 O\n0.813697 0.041149 0.612124 O\n0.186303 0.541149 0.387876 O\n0.686303 0.041149 0.112124 O\n0.698855 0.740201 0.094291 O\n0.313697 0.541149 0.887876 O\n0.452346 0.389314 0.276006 O\n0.952346 0.889314 0.223994 O\n0.047654 0.389314 0.776006 O\n0.463160 0.141970 0.723555 O\n0.536840 0.641970 0.276445 O\n0.036840 0.141970 0.223555 O\n0.963160 0.641970 0.776445 O\n0.489301 0.151792 0.514538 O\n0.510699 0.651792 0.485462 O\n0.010699 0.151792 0.014538 O\n0.989301 0.651792 0.985462 O\n0.467076 0.384695 0.488905 O\n0.532924 0.884695 0.511095 O\n0.032924 0.384695 0.988905 O\n0.967076 0.884695 0.011095 O\n0.201166 0.281254 0.598399 O\n0.798834 0.781254 0.401601 O\n0.298834 0.281254 0.098399 O\n0.701166 0.781254 0.901601 O\n0.198855 0.240201 0.405709 O\n0.801145 0.740201 0.594291 O\n0.301145 0.240201 0.905709 O\n0.547654 0.889314 0.723994 O\n",
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"formula_full": "K8 Ti8 P8 O40",
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"updated_at": "2021-11-28T01:35:45.909000Z",
"spacegroup": 33
},
{
"id": "mp-1222514",
"created_at": "2022-09-04T14:42:26.784739Z",
"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 0.000000 4.748567\n-4.120665 4.153039 2.374283\n-4.120665 -4.153039 -2.374283\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.639563 0.360437 0.639563 Fe\n0.360437 0.639563 0.360437 Fe\n0.000000 0.353847 0.353847 Fe\n0.000000 0.646153 0.646153 Fe\n0.500000 0.793156 0.793156 Fe\n0.500000 0.206844 0.206844 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.731746 0.768254 0.231746 Si\n0.268254 0.231746 0.768254 Si\n",
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],
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{
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"structure_string": "Na5 V12 O32\n1.0\n3.648294 7.476326 0.000000\n-3.648294 7.476326 0.000000\n0.000000 3.779415 11.785450\nNa V O\n5 12 32\ndirect\n0.124884 0.124884 0.681338 Na\n0.625560 0.625560 0.683551 Na\n0.375805 0.872540 0.318911 Na\n0.872540 0.375805 0.318911 Na\n0.090527 0.090527 0.050972 Na\n0.343813 0.343813 0.806155 V\n0.841759 0.841759 0.807840 V\n0.553935 0.053397 0.462001 V\n0.053397 0.553935 0.462001 V\n0.282334 0.282334 0.080338 V\n0.779888 0.779888 0.079961 V\n0.719707 0.221827 0.918127 V\n0.221827 0.719707 0.918127 V\n0.945834 0.945834 0.539707 V\n0.445773 0.445773 0.538971 V\n0.654148 0.155217 0.194604 V\n0.155217 0.654148 0.194604 V\n0.622866 0.122506 0.826486 O\n0.122506 0.622866 0.826486 O\n0.248894 0.248894 0.953828 O\n0.749648 0.749648 0.952090 O\n0.843176 0.843176 0.463224 O\n0.343456 0.343456 0.462500 O\n0.772100 0.772100 0.728401 O\n0.271325 0.271325 0.730357 O\n0.036861 0.538040 0.327733 O\n0.538040 0.036861 0.327733 O\n0.946988 0.447072 0.553723 O\n0.447072 0.946988 0.553723 O\n0.566827 0.067263 0.072941 O\n0.067263 0.566827 0.072941 O\n0.320828 0.824309 0.816780 O\n0.824309 0.320828 0.816780 O\n0.177838 0.177838 0.180178 O\n0.678760 0.678760 0.182355 O\n0.432244 0.432244 0.925914 O\n0.934598 0.934598 0.926909 O\n0.052684 0.052684 0.448055 O\n0.552646 0.552646 0.447658 O\n0.961740 0.961740 0.673915 O\n0.461641 0.461641 0.673836 O\n0.733119 0.224921 0.268689 O\n0.224921 0.733119 0.268689 O\n0.656159 0.156700 0.537883 O\n0.156700 0.656159 0.537883 O\n0.251910 0.750027 0.045631 O\n0.750027 0.251910 0.045631 O\n0.376142 0.376142 0.173345 O\n0.878267 0.878267 0.171751 O\n",
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"formula_full": "Na5 V12 O32",
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