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{
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{
"id": "mp-8352",
"created_at": "2022-09-04T14:45:18.211891Z",
"structure_string": "Si2 O4\n1.0\n0.000000 3.730434 3.730434\n3.730434 0.000000 3.730434\n3.730434 3.730434 0.000000\nSi O\n2 4\ndirect\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n",
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"volume_molar": 10.420960022325573,
"formula_full": "Si2 O4",
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{
"id": "mp-3570",
"created_at": "2022-09-04T14:42:45.161795Z",
"structure_string": "Nd2 P2 Pd2\n1.0\n2.121748 -3.674975 0.000000\n2.121748 3.674975 0.000000\n0.000000 0.000000 7.862664\nNd P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
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"P",
"Pd"
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"density": 7.6281458892191525,
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"volume": 122.61621425295837,
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"formula_full": "Nd2 P2 Pd2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:53.640000Z",
"spacegroup": 194
},
{
"id": "mp-558581",
"created_at": "2022-09-04T14:44:47.085688Z",
"structure_string": "P8 W8 O44\n1.0\n12.742687 0.000000 0.000000\n0.000000 7.998388 0.000000\n0.000000 0.333462 8.003270\nP W O\n8 8 44\ndirect\n0.750000 0.747795 0.106155 P\n0.004134 0.749776 0.615664 P\n0.495866 0.749776 0.615664 P\n0.250000 0.927755 0.344243 P\n0.995866 0.250224 0.384336 P\n0.504134 0.250224 0.384336 P\n0.250000 0.252205 0.893845 P\n0.750000 0.072245 0.655757 P\n0.997932 0.149276 0.807632 W\n0.002068 0.850724 0.192368 W\n0.250000 0.637540 0.690229 W\n0.750000 0.638697 0.694078 W\n0.250000 0.361303 0.305922 W\n0.502068 0.149276 0.807632 W\n0.497932 0.850724 0.192368 W\n0.750000 0.362460 0.309771 W\n0.505665 0.743735 0.421474 O\n0.250000 0.103900 0.408006 O\n0.250000 0.443174 0.515714 O\n0.500000 0.000000 0.000000 O\n0.346867 0.169043 0.815813 O\n0.994335 0.743735 0.421474 O\n0.096546 0.629069 0.664720 O\n0.095162 0.331106 0.305698 O\n0.000000 0.000000 0.000000 O\n0.475135 0.923818 0.671543 O\n0.904838 0.668894 0.694302 O\n0.250000 0.787982 0.839472 O\n0.750000 0.203705 0.508300 O\n0.903454 0.370931 0.335280 O\n0.474678 0.669330 0.088651 O\n0.250000 0.226550 0.083069 O\n0.974678 0.330670 0.911349 O\n0.750000 0.556826 0.484286 O\n0.347971 0.897057 0.234413 O\n0.750000 0.896100 0.591994 O\n0.750000 0.556589 0.152493 O\n0.750000 0.773450 0.916931 O\n0.524865 0.076182 0.328457 O\n0.494335 0.256265 0.578526 O\n0.403454 0.629069 0.664720 O\n0.250000 0.443411 0.847507 O\n0.750000 0.212018 0.160528 O\n0.025322 0.669330 0.088651 O\n0.153133 0.169043 0.815813 O\n0.250000 0.796295 0.491700 O\n0.652029 0.102943 0.765587 O\n0.596546 0.370931 0.335280 O\n0.250000 0.547468 0.187561 O\n0.847971 0.102943 0.765587 O\n0.404838 0.331106 0.305698 O\n0.846867 0.830957 0.184187 O\n0.653133 0.830957 0.184187 O\n0.005665 0.256265 0.578526 O\n0.595162 0.668894 0.694302 O\n0.024865 0.923818 0.671543 O\n0.152029 0.897057 0.234413 O\n0.975135 0.076182 0.328457 O\n0.525322 0.330670 0.911349 O\n0.750000 0.452532 0.812439 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.931499668095166,
"density_atomic": 0.07355637163246054,
"volume": 815.7009198306066,
"volume_molar": 8.18710959546898,
"formula_full": "P8 W8 O44",
"formula_reduced": "P2W2O11",
"formula_anonymous": "A2B2C11",
"energy": -507.32802453,
"energy_per_atom": -8.4554670755,
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"updated_at": "2021-11-28T01:36:39.321000Z",
"spacegroup": 11
},
{
"id": "mp-1228710",
"created_at": "2022-09-04T14:45:21.294025Z",
"structure_string": "Ba12 Br3 Cl2 F19\n1.0\n7.180597 -12.440759 0.000000\n7.180597 12.440759 0.000000\n0.000000 0.000000 4.398091\nBa Br Cl F\n12 3 2 19\ndirect\n0.000070 0.378673 0.000000 Ba\n0.378673 0.000070 0.000000 Ba\n0.619527 0.619527 0.000000 Ba\n0.177582 0.177582 0.000000 Ba\n0.002281 0.822766 0.000000 Ba\n0.822766 0.002281 0.000000 Ba\n0.695424 0.166932 0.500000 Ba\n0.471340 0.304338 0.500000 Ba\n0.833079 0.528757 0.500000 Ba\n0.166932 0.695424 0.500000 Ba\n0.304338 0.471340 0.500000 Ba\n0.528757 0.833079 0.500000 Ba\n0.809132 0.809132 0.500000 Br\n0.666605 0.333267 0.000000 Br\n0.333267 0.666605 0.000000 Br\n0.000070 0.190733 0.500000 Cl\n0.190733 0.000070 0.500000 Cl\n0.808869 0.184635 0.000000 F\n0.375478 0.191143 0.000000 F\n0.815712 0.624073 0.000000 F\n0.184635 0.808869 0.000000 F\n0.191143 0.375478 0.000000 F\n0.624073 0.815712 0.000000 F\n0.565638 0.000068 0.000000 F\n0.434004 0.434004 0.000000 F\n0.000068 0.565638 0.000000 F\n0.000284 0.000284 0.000000 F\n0.722722 0.000291 0.500000 F\n0.277025 0.277025 0.500000 F\n0.000291 0.722722 0.500000 F\n0.875621 0.366402 0.500000 F\n0.490855 0.124387 0.500000 F\n0.633338 0.508777 0.500000 F\n0.366402 0.875621 0.500000 F\n0.124387 0.490855 0.500000 F\n0.508777 0.633338 0.500000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Br",
"Cl",
"F"
],
"chemical_system": "Ba-Br-Cl-F",
"density": 4.901669448119931,
"density_atomic": 0.04581427978341061,
"volume": 785.7812055584388,
"volume_molar": 13.14468062898726,
"formula_full": "Ba12 Br3 Cl2 F19",
"formula_reduced": "Ba12Br3Cl2F19",
"formula_anonymous": "A2B3C12D19",
"energy": -207.1567922,
"energy_per_atom": -5.754355338888889,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:06.802000Z",
"spacegroup": 38
},
{
"id": "mp-851109",
"created_at": "2022-09-04T14:39:07.752177Z",
"structure_string": "Sr18 La10 Br66\n1.0\n11.976373 0.000000 0.000000\n-3.932934 11.355966 0.000000\n-3.983597 -5.399476 21.839391\nSr La Br\n18 10 66\ndirect\n0.922364 0.248174 0.929718 Sr\n0.319290 0.089152 0.968858 Sr\n0.473843 0.020637 0.193688 Sr\n0.867455 0.265793 0.338086 Sr\n0.244896 0.132975 0.378309 Sr\n0.681498 0.402112 0.540053 Sr\n0.071673 0.245965 0.563234 Sr\n0.761287 0.354692 0.120750 Sr\n0.133825 0.221281 0.157697 Sr\n0.866175 0.778719 0.842303 Sr\n0.238713 0.645308 0.879250 Sr\n0.928327 0.754035 0.436766 Sr\n0.318502 0.597888 0.459947 Sr\n0.755104 0.867025 0.621691 Sr\n0.132545 0.734207 0.661914 Sr\n0.526157 0.979363 0.806312 Sr\n0.680710 0.910848 0.031142 Sr\n0.077636 0.751826 0.070282 Sr\n0.380490 0.044358 0.586000 La\n0.178065 0.140124 0.765467 La\n0.857064 0.352739 0.733807 La\n0.627171 0.456096 0.926963 La\n0.463464 0.539997 0.686362 La\n0.536536 0.460003 0.313638 La\n0.372829 0.543904 0.073037 La\n0.142936 0.647261 0.266193 La\n0.821935 0.859876 0.234533 La\n0.619510 0.955642 0.414000 La\n0.771435 0.138464 0.787120 Br\n0.944633 0.148983 0.672227 Br\n0.624385 0.204678 0.918304 Br\n0.737896 0.046664 0.193541 Br\n0.156452 0.008802 0.635795 Br\n0.058822 0.072430 0.876131 Br\n0.655423 0.186582 0.624651 Br\n0.446944 0.185792 0.739696 Br\n0.813206 0.226586 0.476462 Br\n0.587247 0.118928 0.335208 Br\n0.477279 0.121608 0.471314 Br\n0.154082 0.040756 0.485811 Br\n0.355317 0.293778 0.883782 Br\n0.886625 0.183854 0.060305 Br\n0.823905 0.458606 0.857488 Br\n0.555059 0.106031 0.072255 Br\n0.948577 0.433623 0.625190 Br\n0.244524 0.039239 0.093442 Br\n0.394484 0.303896 0.587888 Br\n0.976587 0.373072 0.223826 Br\n0.345295 0.202210 0.262977 Br\n0.659458 0.314832 0.237777 Br\n0.036730 0.124299 0.275781 Br\n0.245451 0.357555 0.708309 Br\n0.706947 0.503041 0.690298 Br\n0.079999 0.357557 0.825207 Br\n0.756037 0.465244 0.408532 Br\n0.573969 0.566496 0.821269 Br\n0.447167 0.391090 0.426621 Br\n0.803695 0.719620 0.970853 Br\n0.468956 0.614098 0.961728 Br\n0.122760 0.318769 0.436864 Br\n0.143680 0.530807 0.980887 Br\n0.856320 0.469193 0.019113 Br\n0.877240 0.681231 0.563136 Br\n0.531044 0.385902 0.038272 Br\n0.196305 0.280380 0.029147 Br\n0.552833 0.608910 0.573379 Br\n0.426031 0.433504 0.178731 Br\n0.243963 0.534756 0.591468 Br\n0.920001 0.642443 0.174793 Br\n0.293053 0.496959 0.309702 Br\n0.754549 0.642445 0.291691 Br\n0.963270 0.875701 0.724219 Br\n0.340542 0.685168 0.762223 Br\n0.654705 0.797790 0.737023 Br\n0.023413 0.626928 0.776174 Br\n0.605516 0.696104 0.412112 Br\n0.755476 0.960761 0.906558 Br\n0.051423 0.566377 0.374810 Br\n0.444941 0.893969 0.927745 Br\n0.176095 0.541394 0.142512 Br\n0.113375 0.816146 0.939695 Br\n0.644683 0.706222 0.116218 Br\n0.845918 0.959244 0.514189 Br\n0.522721 0.878392 0.528686 Br\n0.412753 0.881072 0.664792 Br\n0.186794 0.773414 0.523538 Br\n0.553056 0.814208 0.260304 Br\n0.344577 0.813418 0.375349 Br\n0.941178 0.927570 0.123869 Br\n0.843548 0.991198 0.364205 Br\n0.262104 0.953336 0.806459 Br\n0.375615 0.795322 0.081696 Br\n0.055367 0.851017 0.327773 Br\n0.228565 0.861536 0.212880 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
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"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.606594610183755,
"density_atomic": 0.031647392461964935,
"volume": 2970.2289094740695,
"volume_molar": 19.028868704546962,
"formula_full": "Sr18 La10 Br66",
"formula_reduced": "Sr9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -416.00914928,
"energy_per_atom": -4.425629247659574,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 2
},
{
"id": "mp-530852",
"created_at": "2022-09-04T14:41:23.715020Z",
"structure_string": "Mg20 Si10 O40\n1.0\n23.838039 -2.886253 0.000000\n23.838039 2.886253 0.000000\n23.488578 0.000000 4.986907\nMg Si O\n20 10 40\ndirect\n0.653093 0.653093 0.653093 Mg\n0.128156 0.617973 0.128156 Mg\n0.128156 0.128156 0.617973 Mg\n0.250657 0.250657 0.250657 Mg\n0.617973 0.128156 0.128156 Mg\n0.726240 0.219426 0.726240 Mg\n0.726240 0.726240 0.219426 Mg\n0.219426 0.726240 0.726240 Mg\n0.324925 0.823925 0.324925 Mg\n0.324925 0.324925 0.823925 Mg\n0.524559 0.524559 0.524559 Mg\n0.823925 0.324925 0.324925 Mg\n0.925049 0.425255 0.925049 Mg\n0.925049 0.925049 0.425255 Mg\n0.124843 0.124843 0.124843 Mg\n0.425255 0.925049 0.925049 Mg\n0.526446 0.025379 0.526446 Mg\n0.725115 0.725115 0.725115 Mg\n0.526446 0.526446 0.025379 Mg\n0.025379 0.526446 0.526446 Mg\n0.998841 0.998841 0.998841 Si\n0.598223 0.598223 0.598223 Si\n0.322005 0.322005 0.322005 Si\n0.199638 0.199638 0.199638 Si\n0.921304 0.921304 0.921304 Si\n0.849209 0.849209 0.849209 Si\n0.450029 0.450029 0.450029 Si\n0.400362 0.400362 0.400362 Si\n0.051203 0.051203 0.051203 Si\n0.799895 0.799895 0.799895 Si\n0.014194 0.458090 0.458090 O\n0.458090 0.458090 0.014194 O\n0.276853 0.276853 0.276853 O\n0.769925 0.278877 0.769925 O\n0.618658 0.054033 0.054033 O\n0.458090 0.014194 0.458090 O\n0.975425 0.975425 0.975425 O\n0.769925 0.769925 0.278877 O\n0.872496 0.872496 0.872496 O\n0.054033 0.054033 0.618658 O\n0.365355 0.893289 0.365355 O\n0.160885 0.682101 0.682101 O\n0.054033 0.618658 0.054033 O\n0.278877 0.769925 0.769925 O\n0.575026 0.575026 0.575026 O\n0.365355 0.365355 0.893289 O\n0.682101 0.682101 0.160885 O\n0.473704 0.473704 0.473704 O\n0.966494 0.490830 0.966494 O\n0.759569 0.283669 0.283669 O\n0.682101 0.160885 0.682101 O\n0.893289 0.365355 0.365355 O\n0.966494 0.966494 0.490830 O\n0.176186 0.176186 0.176186 O\n0.283669 0.283669 0.759569 O\n0.074856 0.074856 0.074856 O\n0.566762 0.091388 0.566762 O\n0.355075 0.887204 0.887204 O\n0.283669 0.759569 0.283669 O\n0.490830 0.966494 0.966494 O\n0.566762 0.566762 0.091388 O\n0.776401 0.776401 0.776401 O\n0.887204 0.887204 0.355075 O\n0.679576 0.679576 0.679576 O\n0.171107 0.678021 0.171107 O\n0.887204 0.355075 0.887204 O\n0.091388 0.566762 0.566762 O\n0.376690 0.376690 0.376690 O\n0.171107 0.171107 0.678021 O\n0.678021 0.171107 0.171107 O\n",
"nsites": 70,
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"elements": [
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],
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"density": 3.4045185762406116,
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"volume": 686.224450591892,
"volume_molar": 5.903628906311484,
"formula_full": "Mg20 Si10 O40",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -500.50147235,
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"updated_at": "2021-11-28T01:35:23.871000Z",
"spacegroup": 160
},
{
"id": "mp-600193",
"created_at": "2022-09-04T14:40:41.084327Z",
"structure_string": "Cs4 Pt2 C4 O8 F8\n1.0\n3.188338 7.465727 0.000000\n-3.188338 7.465727 0.000000\n0.000000 0.057214 9.916538\nCs Pt C O F\n4 2 4 8 8\ndirect\n0.273312 0.273312 0.335151 Cs\n0.044363 0.044363 0.710948 Cs\n0.726688 0.726688 0.664849 Cs\n0.955637 0.955637 0.289052 Cs\n0.616309 0.616309 0.308778 Pt\n0.383691 0.383691 0.691222 Pt\n0.760180 0.514477 0.038680 C\n0.514477 0.760180 0.038680 C\n0.485523 0.239820 0.961320 C\n0.239820 0.485523 0.961320 C\n0.417926 0.837792 0.158745 O\n0.130999 0.579209 0.064641 O\n0.582074 0.162208 0.841255 O\n0.162208 0.582074 0.841255 O\n0.579209 0.130999 0.064641 O\n0.869001 0.420791 0.935359 O\n0.837792 0.417926 0.158745 O\n0.420791 0.869001 0.935359 O\n0.385469 0.829452 0.451204 F\n0.250561 0.250561 0.663913 F\n0.170548 0.614531 0.548796 F\n0.614531 0.170548 0.548796 F\n0.485313 0.485313 0.283416 F\n0.749439 0.749439 0.336087 F\n0.514687 0.514687 0.716584 F\n0.829452 0.385469 0.451204 F\n",
"nsites": 26,
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"elements": [
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"C",
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