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{
"id": "mp-1205486",
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{
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"structure_string": "Na2 Ti12 O25\n1.0\n3.756085 0.000000 0.000000\n0.000000 9.384603 0.000000\n0.000000 3.981978 14.087151\nNa Ti O\n2 12 25\ndirect\n0.500000 0.294467 0.958198 Na\n0.500000 0.705533 0.041802 Na\n0.500000 0.361018 0.592698 Ti\n0.500000 0.638982 0.407302 Ti\n0.000000 0.990307 0.875862 Ti\n0.000000 0.009693 0.124138 Ti\n0.500000 0.319353 0.353787 Ti\n0.500000 0.680647 0.646213 Ti\n0.500000 0.031861 0.295922 Ti\n0.500000 0.968139 0.704078 Ti\n0.000000 0.394384 0.757485 Ti\n0.000000 0.605616 0.242515 Ti\n0.000000 0.684836 0.823559 Ti\n0.000000 0.315164 0.176441 Ti\n0.000000 0.479581 0.864492 O\n0.000000 0.520419 0.135508 O\n0.000000 0.373291 0.621412 O\n0.000000 0.626709 0.378588 O\n0.500000 0.283275 0.216321 O\n0.500000 0.716725 0.783679 O\n0.500000 0.158276 0.636154 O\n0.500000 0.841724 0.363846 O\n0.000000 0.761147 0.924345 O\n0.000000 0.238853 0.075655 O\n0.500000 0.010671 0.156137 O\n0.500000 0.989329 0.843863 O\n0.500000 0.431841 0.721360 O\n0.500000 0.568159 0.278640 O\n0.500000 0.393108 0.461036 O\n0.500000 0.606892 0.538964 O\n0.000000 0.928725 0.742407 O\n0.000000 0.071275 0.257593 O\n0.500000 0.122315 0.395300 O\n0.500000 0.877685 0.604700 O\n0.000000 0.206687 0.826117 O\n0.000000 0.793313 0.173883 O\n0.000000 0.642435 0.682893 O\n0.000000 0.357565 0.317107 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Na2 Ti12 O25",
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{
"id": "mp-1175681",
"created_at": "2022-09-04T14:48:02.978116Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.728832 0.000000 0.000000\n2.845963 5.087269 0.000000\n1.450728 1.018206 9.611011\nLi Mn Co O\n9 2 5 16\ndirect\n0.872112 0.875159 0.257830 Li\n0.631842 0.131085 0.735164 Li\n0.377505 0.374062 0.260146 Li\n0.865331 0.377124 0.261192 Li\n0.622495 0.625938 0.739854 Li\n0.368158 0.868915 0.264836 Li\n0.134669 0.622876 0.738808 Li\n0.127888 0.124841 0.742170 Li\n0.500000 0.500000 0.500000 Li\n0.750033 0.749995 0.999681 Mn\n0.249967 0.250005 0.000319 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.750842 0.250375 0.999165 Co\n0.249158 0.749625 0.000835 Co\n0.000000 0.000000 0.500000 Co\n0.053428 0.581607 0.112414 O\n0.802451 0.818868 0.618501 O\n0.557227 0.082581 0.110317 O\n0.065876 0.056387 0.107897 O\n0.829972 0.315033 0.613859 O\n0.567169 0.555135 0.108672 O\n0.326539 0.287531 0.611618 O\n0.306368 0.835987 0.611637 O\n0.693632 0.164013 0.388363 O\n0.432831 0.444865 0.891328 O\n0.170028 0.684967 0.386141 O\n0.673461 0.712469 0.388382 O\n0.442773 0.917419 0.889683 O\n0.197549 0.181132 0.381499 O\n0.934124 0.943613 0.892103 O\n0.946572 0.418393 0.887586 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-626855",
"created_at": "2022-09-04T14:48:02.979831Z",
"structure_string": "Fe4 H14 O13\n1.0\n6.694912 0.000000 0.000000\n-2.210835 6.351123 0.000000\n-2.255574 -3.136048 5.514341\nFe H O\n4 14 13\ndirect\n0.500032 0.008577 0.002555 Fe\n0.994059 0.998716 0.496289 Fe\n0.495454 0.493698 0.494204 Fe\n0.992364 0.499600 0.000763 Fe\n0.189352 0.736503 0.553159 H\n0.800033 0.258515 0.447777 H\n0.946361 0.633059 0.687080 H\n0.045792 0.364336 0.318302 H\n0.339997 0.578152 0.913677 H\n0.648267 0.576559 0.224501 H\n0.546966 0.312193 0.858245 H\n0.240617 0.192317 0.042836 H\n0.119652 0.944178 0.176421 H\n0.753858 0.811629 0.943090 H\n0.882868 0.062947 0.821092 H\n0.542586 0.932802 0.599298 H\n0.460432 0.870549 0.328864 H\n0.390552 0.150269 0.544704 H\n0.190275 0.867455 0.680100 O\n0.815715 0.143844 0.320817 O\n0.817345 0.497619 0.678968 O\n0.174247 0.497513 0.322286 O\n0.310522 0.697826 0.013229 O\n0.329768 0.270328 0.601353 O\n0.687996 0.694859 0.385198 O\n0.677541 0.311395 0.985324 O\n0.360232 0.183088 0.172997 O\n0.987064 0.816560 0.172246 O\n0.622377 0.810705 0.813520 O\n0.012108 0.189340 0.820799 O\n0.503562 0.995745 0.488050 O\n",
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{
"id": "mp-22791",
"created_at": "2022-09-04T14:48:02.983248Z",
"structure_string": "Tl2 In2 Te4\n1.0\n-4.349275 4.349275 3.665834\n4.349275 -4.349275 3.665834\n4.349275 4.349275 -3.665834\nTl In Te\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.679135 0.179135 0.858270 Te\n0.320865 0.820865 0.141730 Te\n0.820865 0.679135 0.500000 Te\n0.179135 0.320865 0.500000 Te\n",
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{
"id": "mp-1221187",
"created_at": "2022-09-04T14:48:03.007625Z",
"structure_string": "Na8 Mg2 Fe2 P6 O24\n1.0\n7.678585 -4.483972 0.000000\n7.678585 4.483972 0.000000\n5.060133 0.000000 7.311752\nNa Mg Fe P O\n8 2 2 6 24\ndirect\n0.744193 0.115668 0.386428 Na\n0.386428 0.744193 0.115668 Na\n0.115668 0.386428 0.744193 Na\n0.886428 0.615668 0.244193 Na\n0.244193 0.886428 0.615668 Na\n0.615668 0.244193 0.886428 Na\n0.498083 0.498083 0.498083 Na\n0.998083 0.998083 0.998083 Na\n0.351114 0.351114 0.351114 Mg\n0.851114 0.851114 0.851114 Mg\n0.649739 0.649739 0.649739 Fe\n0.149739 0.149739 0.149739 Fe\n0.753058 0.453450 0.046757 P\n0.046757 0.753058 0.453450 P\n0.453450 0.046757 0.753058 P\n0.546757 0.953450 0.253058 P\n0.253058 0.546757 0.953450 P\n0.953450 0.253058 0.546757 P\n0.117716 0.291085 0.516947 O\n0.516947 0.117716 0.291085 O\n0.291085 0.516947 0.117716 O\n0.016947 0.791085 0.617716 O\n0.617716 0.016947 0.791085 O\n0.791085 0.617716 0.016947 O\n0.876215 0.717950 0.483056 O\n0.483056 0.876215 0.717950 O\n0.717950 0.483056 0.876215 O\n0.983056 0.217950 0.376215 O\n0.376215 0.983056 0.217950 O\n0.217950 0.376215 0.983056 O\n0.224286 0.589085 0.427143 O\n0.427143 0.224286 0.589085 O\n0.589085 0.427143 0.224286 O\n0.927143 0.089085 0.724286 O\n0.724286 0.927143 0.089085 O\n0.089085 0.724286 0.927143 O\n0.772438 0.421163 0.564435 O\n0.564435 0.772438 0.421163 O\n0.421163 0.564435 0.772438 O\n0.064435 0.921163 0.272438 O\n0.272438 0.064435 0.921163 O\n0.921163 0.272438 0.064435 O\n",
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{
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{
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"structure_string": "Li6 Ti12 Zn6 O32\n1.0\n8.470413 0.000000 0.000000\n0.000000 8.471761 0.000000\n0.000000 0.010476 8.474113\nLi Ti Zn O\n6 12 6 32\ndirect\n0.624960 0.125299 0.624503 Li\n0.124960 0.874701 0.375497 Li\n0.502085 0.748036 0.498247 Li\n0.375276 0.625165 0.874966 Li\n0.875276 0.374835 0.125034 Li\n0.002085 0.251964 0.501753 Li\n0.869564 0.130840 0.872238 Ti\n0.118878 0.126086 0.135565 Ti\n0.373215 0.115068 0.383220 Ti\n0.873215 0.884932 0.616780 Ti\n0.618878 0.873914 0.864435 Ti\n0.369564 0.869160 0.127762 Ti\n0.133666 0.628226 0.623533 Ti\n0.877844 0.620356 0.370474 Ti\n0.624754 0.619704 0.122845 Ti\n0.124754 0.380296 0.877155 Ti\n0.377844 0.379644 0.629526 Ti\n0.633666 0.371774 0.376467 Ti\n0.499120 0.249058 0.001430 Zn\n0.247857 0.000593 0.750729 Zn\n0.747857 0.999407 0.249271 Zn\n0.999120 0.750942 0.998570 Zn\n0.750739 0.502230 0.747787 Zn\n0.250739 0.497770 0.252213 Zn\n0.609019 0.143240 0.372432 O\n0.372808 0.138918 0.607199 O\n0.112932 0.136849 0.887071 O\n0.142678 0.126746 0.355591 O\n0.892582 0.122023 0.110108 O\n0.362755 0.113469 0.136256 O\n0.642274 0.110499 0.878120 O\n0.876968 0.105059 0.642333 O\n0.376968 0.894941 0.357667 O\n0.142274 0.889501 0.121880 O\n0.862755 0.886531 0.863744 O\n0.392582 0.877977 0.889892 O\n0.642678 0.873254 0.644409 O\n0.612932 0.863151 0.112929 O\n0.872808 0.861082 0.392801 O\n0.109019 0.856760 0.627568 O\n0.388481 0.641949 0.127630 O\n0.627505 0.639840 0.892834 O\n0.887567 0.637879 0.612450 O\n0.861231 0.627399 0.142196 O\n0.107597 0.623556 0.389113 O\n0.638339 0.610941 0.361195 O\n0.355851 0.608093 0.623676 O\n0.123447 0.607965 0.861607 O\n0.623447 0.392035 0.138393 O\n0.855851 0.391907 0.376324 O\n0.138339 0.389059 0.638805 O\n0.607597 0.376444 0.610887 O\n0.361231 0.372601 0.857804 O\n0.387567 0.362121 0.387550 O\n0.127505 0.360160 0.107166 O\n0.888481 0.358051 0.872370 O\n",
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"formula_full": "Li6 Ti12 Zn6 O32",
"formula_reduced": "Li3Ti6Zn3O16",
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},
{
"id": "mp-1078396",
"created_at": "2022-09-04T14:48:03.015522Z",
"structure_string": "In2 Se4 N2\n1.0\n-3.618409 3.618409 3.509614\n3.618409 -3.618409 3.509614\n3.618409 3.618409 -3.509614\nIn Se N\n2 4 2\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.693405 0.193405 0.886810 Se\n0.306595 0.806595 0.113190 Se\n0.806595 0.693405 0.500000 Se\n0.193405 0.306595 0.500000 Se\n0.250000 0.250000 0.000000 N\n0.750000 0.750000 0.000000 N\n",
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"elements": [
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],
"chemical_system": "In-N-Se",
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"density_atomic": 0.043524654457969304,
"volume": 183.80387161316594,
"volume_molar": 13.83615983859317,
"formula_full": "In2 Se4 N2",
"formula_reduced": "InSe2N",
"formula_anonymous": "ABC2",
"energy": -29.60764912,
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"updated_at": "2021-11-28T01:38:24.538000Z",
"spacegroup": 140
},
{
"id": "mp-557367",
"created_at": "2022-09-04T14:48:03.020938Z",
"structure_string": "K8 Ca4 As8 O28\n1.0\n5.931710 0.000000 0.000000\n0.000000 9.371011 0.000000\n0.000000 4.096237 14.345683\nK Ca As O\n8 4 8 28\ndirect\n0.232932 0.466225 0.335837 K\n0.753850 0.967240 0.113559 K\n0.246150 0.032760 0.886441 K\n0.732932 0.533775 0.164163 K\n0.267068 0.466225 0.835837 K\n0.253850 0.032760 0.386441 K\n0.746150 0.967240 0.613559 K\n0.767068 0.533775 0.664163 K\n0.271897 0.265725 0.137423 Ca\n0.728103 0.734275 0.862577 Ca\n0.771897 0.734275 0.362577 Ca\n0.228103 0.265725 0.637423 Ca\n0.706867 0.314844 0.472349 As\n0.260436 0.824457 0.198198 As\n0.293133 0.685156 0.527651 As\n0.739564 0.175543 0.801802 As\n0.239564 0.824457 0.698198 As\n0.760436 0.175543 0.301802 As\n0.793133 0.314844 0.972349 As\n0.206867 0.685156 0.027651 As\n0.988642 0.273406 0.249403 O\n0.511358 0.273406 0.749403 O\n0.247953 0.525178 0.612480 O\n0.252047 0.525178 0.112480 O\n0.429811 0.275419 0.499167 O\n0.265813 0.006718 0.194425 O\n0.130170 0.715244 0.430761 O\n0.929811 0.724581 0.000833 O\n0.800562 0.163233 0.425574 O\n0.011358 0.726594 0.750597 O\n0.007749 0.738605 0.228583 O\n0.570189 0.724581 0.500833 O\n0.992251 0.261395 0.771417 O\n0.747953 0.474822 0.887520 O\n0.869830 0.284756 0.569239 O\n0.234187 0.006718 0.694425 O\n0.070189 0.275419 0.999167 O\n0.488642 0.726594 0.250597 O\n0.492251 0.738605 0.728583 O\n0.507749 0.261395 0.271417 O\n0.765813 0.993282 0.305575 O\n0.734187 0.993282 0.805575 O\n0.199438 0.836767 0.574426 O\n0.369830 0.715244 0.930761 O\n0.300562 0.836767 0.074426 O\n0.699438 0.163233 0.925574 O\n0.630170 0.284756 0.069239 O\n0.752047 0.474822 0.387520 O\n",
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}
]
}