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{
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{
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"structure_string": "Ti4 Si2 Ni6\n1.0\n2.399211 -4.155555 0.000000\n2.399211 4.155555 0.000000\n0.000000 0.000000 7.502765\nTi Si Ni\n4 2 6\ndirect\n0.333333 0.666667 0.558517 Ti\n0.666667 0.333333 0.441483 Ti\n0.666667 0.333333 0.058517 Ti\n0.333333 0.666667 0.941483 Ti\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.169872 0.339743 0.250000 Ni\n0.830128 0.660257 0.750000 Ni\n0.660257 0.830128 0.250000 Ni\n0.339743 0.169872 0.750000 Ni\n0.169872 0.830128 0.250000 Ni\n0.830128 0.169872 0.750000 Ni\n",
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"formula_full": "Ti4 Si2 Ni6",
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{
"id": "mp-562826",
"created_at": "2022-09-04T14:40:09.695275Z",
"structure_string": "Co16 Se16 O48\n1.0\n7.485674 5.042574 -2.813314\n7.486869 -5.044148 -2.812890\n0.023584 0.000432 -15.211699\nCo Se O\n16 16 48\ndirect\n0.112089 0.366171 0.594930 Co\n0.633792 0.887924 0.905090 Co\n0.877272 0.590405 0.081260 Co\n0.409524 0.122737 0.418830 Co\n0.121814 0.410019 0.919156 Co\n0.590114 0.878176 0.580748 Co\n0.127490 0.325594 0.258482 Co\n0.674441 0.872479 0.241467 Co\n0.949362 0.185100 0.468397 Co\n0.814897 0.050760 0.031673 Co\n0.050639 0.814099 0.531789 Co\n0.185777 0.949391 0.968241 Co\n0.888177 0.633384 0.405062 Co\n0.366566 0.111797 0.094966 Co\n0.873416 0.673692 0.739897 Co\n0.326228 0.126613 0.760124 Co\n0.236129 0.513286 0.398187 Se\n0.486675 0.763896 0.101819 Se\n0.763799 0.487870 0.601866 Se\n0.512309 0.236064 0.898112 Se\n0.966936 0.202182 0.134485 Se\n0.797911 0.032961 0.365481 Se\n0.033104 0.797592 0.865692 Se\n0.202391 0.966869 0.634419 Se\n0.057616 0.711519 0.150417 Se\n0.288452 0.942357 0.349560 Se\n0.942216 0.289647 0.849382 Se\n0.710445 0.057718 0.650628 Se\n0.714505 0.479818 0.315771 Se\n0.520261 0.285518 0.184246 Se\n0.286391 0.518650 0.684234 Se\n0.481273 0.713648 0.815741 Se\n0.077110 0.613561 0.480443 O\n0.386360 0.922945 0.019597 O\n0.922050 0.387118 0.519730 O\n0.613336 0.077568 0.980052 O\n0.282388 0.327915 0.473940 O\n0.672079 0.717549 0.026055 O\n0.718518 0.673296 0.525925 O\n0.326850 0.281417 0.974087 O\n0.114603 0.503740 0.335410 O\n0.496249 0.885430 0.164584 O\n0.886017 0.496672 0.664689 O\n0.503321 0.114015 0.835257 O\n0.972561 0.366055 0.045912 O\n0.633849 0.027569 0.454086 O\n0.027408 0.634085 0.954433 O\n0.365883 0.972618 0.545643 O\n0.013915 0.048400 0.077180 O\n0.951465 0.985887 0.422934 O\n0.986681 0.951681 0.922711 O\n0.048506 0.013069 0.577361 O\n0.140347 0.150801 0.174378 O\n0.849122 0.859614 0.325614 O\n0.859766 0.848667 0.825836 O\n0.151275 0.140284 0.674232 O\n0.198798 0.726356 0.051616 O\n0.273607 0.801182 0.448334 O\n0.801426 0.272802 0.948202 O\n0.727695 0.198451 0.551815 O\n0.050577 0.525176 0.158418 O\n0.474715 0.949584 0.341606 O\n0.945790 0.476580 0.843376 O\n0.523496 0.054385 0.656459 O\n0.862044 0.813689 0.118239 O\n0.185949 0.137958 0.381723 O\n0.137836 0.187214 0.881130 O\n0.812902 0.862060 0.618973 O\n0.718853 0.510639 0.199042 O\n0.489407 0.281090 0.300980 O\n0.281098 0.488890 0.801026 O\n0.511158 0.718830 0.698950 O\n0.898770 0.329513 0.334251 O\n0.670591 0.101232 0.165630 O\n0.102472 0.668968 0.664709 O\n0.331003 0.897593 0.835293 O\n0.750089 0.644481 0.320724 O\n0.355635 0.249852 0.179276 O\n0.249369 0.354923 0.679929 O\n0.645048 0.750661 0.820055 O\n",
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{
"id": "mp-1028791",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.701408 -2.946926 0.000000\n1.701408 2.946926 0.000000\n0.000000 0.000000 38.765622\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330376 Te\n0.000000 0.000000 0.706108 Te\n0.000000 0.000000 0.233277 Te\n0.000000 0.000000 0.608928 Te\n0.000000 0.000000 0.469666 Mo\n0.000000 0.000000 0.093892 W\n0.333333 0.666667 0.281823 W\n0.333333 0.666667 0.657538 W\n0.333333 0.666667 0.051223 Se\n0.333333 0.666667 0.136586 Se\n0.333333 0.666667 0.430977 S\n0.333333 0.666667 0.508355 S\n",
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{
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{
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"structure_string": "Mg6 Si6\n1.0\n2.295807 4.986818 0.000000\n-2.295807 4.986818 0.000000\n0.000000 2.891194 9.251289\nMg Si\n6 6\ndirect\n0.374709 0.374709 0.124967 Mg\n0.883609 0.883609 0.636839 Mg\n0.820299 0.820299 0.345235 Mg\n0.116391 0.116391 0.363161 Mg\n0.179701 0.179701 0.654765 Mg\n0.625291 0.625291 0.875033 Mg\n0.668299 0.668299 0.152523 Si\n0.566943 0.566943 0.592418 Si\n0.331701 0.331701 0.847477 Si\n0.909294 0.909294 0.930172 Si\n0.090706 0.090706 0.069828 Si\n0.433057 0.433057 0.407582 Si\n",
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"elements": [
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"formula_full": "Mg6 Si6",
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"updated_at": "2021-11-28T01:34:46.648000Z",
"spacegroup": 12
},
{
"id": "mp-1245751",
"created_at": "2022-09-04T14:40:09.704204Z",
"structure_string": "Fe10 Ni1 N8\n1.0\n7.702868 -0.185765 0.051498\n1.042910 3.688979 0.000000\n1.632983 -0.461660 6.129367\nFe Ni N\n10 1 8\ndirect\n0.427682 0.786159 0.827662 Fe\n0.572318 0.213841 0.172338 Fe\n0.041958 0.979021 0.783836 Fe\n0.958042 0.020979 0.216164 Fe\n0.661978 0.669011 0.456941 Fe\n0.338022 0.330989 0.543059 Fe\n0.827410 0.586295 0.994082 Fe\n0.172590 0.413705 0.005918 Fe\n0.687971 0.156015 0.708534 Fe\n0.312029 0.843985 0.291466 Fe\n0.000000 0.500000 0.500000 Ni\n0.210363 0.894818 0.042513 N\n0.789637 0.105182 0.957487 N\n0.383089 0.808456 0.561091 N\n0.616911 0.191544 0.438909 N\n0.686535 0.656733 0.747096 N\n0.313465 0.343267 0.252904 N\n0.091502 0.454250 0.746283 N\n0.908498 0.545750 0.253717 N\n",
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"elements": [
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],
"chemical_system": "Fe-N-Ni",
"density": 6.91829824633331,
"density_atomic": 0.10855726937934267,
"volume": 175.02282535871802,
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"formula_full": "Fe10 Ni1 N8",
"formula_reduced": "Fe10NiN8",
"formula_anonymous": "AB8C10",
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"updated_at": "2021-11-28T01:34:56.895000Z",
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},
{
"id": "mp-1227502",
"created_at": "2022-09-04T14:40:09.718505Z",
"structure_string": "Ca4 Nb2 O12 F2\n1.0\n-3.646425 3.825829 5.094537\n3.646425 -3.825829 5.094537\n3.646425 3.825829 -5.094537\nCa Nb O F\n4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.851578 0.598378 0.686186 O\n0.851578 0.165392 0.253200 O\n0.413418 0.163418 0.250000 O\n0.412192 0.165392 0.813814 O\n0.412192 0.598378 0.246800 O\n0.822250 0.572250 0.250000 O\n0.148422 0.401622 0.313814 O\n0.148422 0.834608 0.746800 O\n0.586582 0.836582 0.750000 O\n0.587808 0.834608 0.186186 O\n0.587808 0.401622 0.753200 O\n0.177750 0.427750 0.750000 O\n0.125299 0.875299 0.250000 F\n0.874701 0.124701 0.750000 F\n",
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"elements": [
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"density_atomic": 0.07035135124871496,
"volume": 284.2873611523605,
"volume_molar": 8.560092525742354,
"formula_full": "Ca4 Nb2 O12 F2",
"formula_reduced": "Ca2NbO6F",
"formula_anonymous": "ABC2D6",
"energy": -138.70233146,
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"updated_at": "2021-11-28T01:34:49.661000Z",
"spacegroup": 74
}
]
}