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{
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{
"id": "mp-568266",
"created_at": "2022-09-04T14:39:26.150885Z",
"structure_string": "Tm4 Ni2 As4\n1.0\n2.043323 -3.539140 0.000000\n2.043323 3.539140 0.000000\n0.000000 0.000000 13.806781\nTm Ni As\n4 2 4\ndirect\n0.333333 0.666667 0.880492 Tm\n0.666667 0.333333 0.380492 Tm\n0.666667 0.333333 0.115694 Tm\n0.333333 0.666667 0.615694 Tm\n0.000000 0.000000 0.734655 Ni\n0.000000 0.000000 0.234655 Ni\n0.000000 0.000000 0.500185 As\n0.000000 0.000000 0.000185 As\n0.666667 0.333333 0.752643 As\n0.333333 0.666667 0.252643 As\n",
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"formula_full": "Tm4 Ni2 As4",
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{
"id": "mp-1077991",
"created_at": "2022-09-04T14:39:26.156000Z",
"structure_string": "Cs2 Tm1 Cl4\n1.0\n-2.660311 2.660311 8.713719\n2.660311 -2.660311 8.713719\n2.660311 2.660311 -8.713719\nCs Tm Cl\n2 1 4\ndirect\n0.642586 0.642586 0.000000 Cs\n0.357414 0.357414 0.000000 Cs\n0.000000 0.000000 0.000000 Tm\n0.845522 0.845522 0.000000 Cl\n0.154478 0.154478 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
"id": "mp-1926",
"created_at": "2022-09-04T14:39:17.584197Z",
"structure_string": "Ho2 Fe4\n1.0\n0.000000 3.618876 3.618876\n3.618876 0.000000 3.618876\n3.618876 3.618876 0.000000\nHo Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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{
"id": "mp-1189165",
"created_at": "2022-09-04T14:39:17.579106Z",
"structure_string": "Ce6 Cu6 Sb8\n1.0\n-4.863449 4.863449 4.863449\n4.863449 -4.863449 4.863449\n4.863449 4.863449 -4.863449\nCe Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Ce\n0.625000 0.750000 0.375000 Ce\n0.250000 0.125000 0.875000 Ce\n0.750000 0.375000 0.625000 Ce\n0.125000 0.875000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.660593 0.500000 0.000000 Sb\n0.500000 0.000000 0.660593 Sb\n0.000000 0.660593 0.500000 Sb\n0.839407 0.839407 0.839407 Sb\n0.500000 0.000000 0.160593 Sb\n0.160593 0.500000 0.000000 Sb\n0.000000 0.160593 0.500000 Sb\n0.339407 0.339407 0.339407 Sb\n",
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{
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"created_at": "2022-09-04T14:39:26.185831Z",
"structure_string": "Y5 Mg1\n1.0\n1.795227 -9.296788 0.000000\n1.795227 9.296788 0.000000\n0.000000 0.000000 5.632970\nY Mg\n5 1\ndirect\n0.000007 0.999993 0.000000 Y\n0.330272 0.669728 0.000000 Y\n0.667680 0.332320 0.000000 Y\n0.113002 0.886998 0.500000 Y\n0.445204 0.554796 0.500000 Y\n0.777168 0.222832 0.500000 Mg\n",
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{
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"structure_string": "V6 Cd2\n1.0\n2.827841 -4.897964 0.000000\n2.827841 4.897964 0.000000\n0.000000 0.000000 4.485406\nV Cd\n6 2\ndirect\n0.151000 0.302000 0.250000 V\n0.698000 0.849000 0.250000 V\n0.151000 0.849000 0.250000 V\n0.849000 0.698000 0.750000 V\n0.302000 0.151000 0.750000 V\n0.849000 0.151000 0.750000 V\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
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{
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"structure_string": "Sr4 Y2 Cr2 Cu4 O14\n1.0\n5.342026 0.028655 -1.241386\n-0.262145 5.420325 -1.270527\n-0.001293 -0.024319 12.271298\nSr Y Cr Cu O\n4 2 2 4 14\ndirect\n0.344328 0.332780 0.707258 Sr\n0.640007 0.666008 0.294506 Sr\n0.847139 0.871465 0.706982 Sr\n0.137441 0.127201 0.294133 Sr\n0.988294 0.999382 0.000824 Y\n0.487999 0.499435 0.000441 Y\n0.281289 0.685485 0.500786 Cr\n0.777139 0.325016 0.500601 Cr\n0.922392 0.436363 0.871202 Cu\n0.053262 0.564190 0.133261 Cu\n0.420960 0.931570 0.868048 Cu\n0.551591 0.066136 0.130221 Cu\n0.109346 0.368741 0.500888 O\n0.653125 0.634554 0.500498 O\n0.185693 0.199629 0.875233 O\n0.311331 0.801026 0.125800 O\n0.686372 0.175913 0.875440 O\n0.811198 0.825419 0.126050 O\n0.659655 0.671272 0.871743 O\n0.788639 0.326671 0.130870 O\n0.159030 0.696052 0.870726 O\n0.287998 0.300245 0.129469 O\n0.289307 0.867886 0.646834 O\n0.631650 0.131357 0.364424 O\n0.765675 0.265574 0.636047 O\n0.147194 0.723269 0.354610 O\n",
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{
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"structure_string": "As2 Pd6 Pb4\n1.0\n3.475008 -6.070481 0.000000\n3.475008 6.070481 0.000000\n0.000000 0.000000 5.901028\nAs Pd Pb\n2 6 4\ndirect\n0.706903 0.706903 0.295250 As\n0.293097 0.293097 0.795250 As\n0.664288 0.423853 0.000042 Pd\n0.335712 0.576147 0.500042 Pd\n0.946754 0.946754 0.979354 Pd\n0.053246 0.053246 0.479354 Pd\n0.423853 0.664288 0.000042 Pd\n0.576147 0.335712 0.500042 Pd\n0.015148 0.656842 0.692656 Pb\n0.984852 0.343158 0.192656 Pb\n0.343158 0.984852 0.192656 Pb\n0.656842 0.015148 0.692656 Pb\n",
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{
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"id": "mp-1245294",
"created_at": "2022-09-04T14:39:26.170314Z",
"structure_string": "Ti50 O50\n1.0\n10.637669 0.376976 0.772217\n0.378554 10.318217 0.201415\n0.769711 0.205628 10.827619\nTi O\n50 50\ndirect\n0.329954 0.274080 0.166138 Ti\n0.353617 0.776713 0.461584 Ti\n0.602693 0.890424 0.335946 Ti\n0.939743 0.979128 0.853663 Ti\n0.350821 0.010786 0.311840 Ti\n0.519643 0.307108 0.926780 Ti\n0.363183 0.759840 0.184367 Ti\n0.101763 0.063182 0.398901 Ti\n0.041074 0.853627 0.055725 Ti\n0.168286 0.063214 0.134205 Ti\n0.067955 0.296979 0.683696 Ti\n0.321359 0.810957 0.935368 Ti\n0.124597 0.823486 0.313275 Ti\n0.555804 0.807148 0.612833 Ti\n0.415570 0.435582 0.460308 Ti\n0.075778 0.473337 0.865976 Ti\n0.867421 0.725187 0.228415 Ti\n0.604000 0.839587 0.864903 Ti\n0.347789 0.664814 0.707871 Ti\n0.261438 0.204663 0.925173 Ti\n0.153600 0.320020 0.424882 Ti\n0.483583 0.471715 0.186202 Ti\n0.846220 0.494747 0.741642 Ti\n0.095271 0.551953 0.591988 Ti\n0.105949 0.770090 0.795743 Ti\n0.854804 0.714716 0.970949 Ti\n0.853642 0.767666 0.727479 Ti\n0.027408 0.479278 0.121735 Ti\n0.687219 0.019526 0.565239 Ti\n0.486397 0.087996 0.472808 Ti\n0.459362 0.017562 0.041781 Ti\n0.619450 0.158516 0.220245 Ti\n0.596991 0.648506 0.047499 Ti\n0.924337 0.038143 0.583624 Ti\n0.279021 0.528015 0.025687 Ti\n0.170012 0.008651 0.654372 Ti\n0.924593 0.505446 0.416405 Ti\n0.731967 0.476325 0.242159 Ti\n0.854547 0.777256 0.474713 Ti\n0.186471 0.540089 0.282117 Ti\n0.604582 0.315879 0.624697 Ti\n0.771131 0.970671 0.066718 Ti\n0.622941 0.570075 0.495299 Ti\n0.933548 0.218159 0.033284 Ti\n0.389313 0.014991 0.786979 Ti\n0.858849 0.986453 0.312565 Ti\n0.820689 0.227878 0.784953 Ti\n0.581686 0.532974 0.803424 Ti\n0.307970 0.239680 0.661733 Ti\n0.910538 0.249834 0.295621 Ti\n0.275370 0.679598 0.342466 O\n0.978360 0.204177 0.456849 O\n0.549629 0.511181 0.344410 O\n0.631290 0.341677 0.189301 O\n0.179950 0.181252 0.552734 O\n0.466387 0.271150 0.529897 O\n0.219045 0.169291 0.288196 O\n0.980015 0.917591 0.433359 O\n0.318603 0.398067 0.321854 O\n0.813048 0.122744 0.942547 O\n0.484153 0.812029 0.031825 O\n0.779389 0.885111 0.879209 O\n0.049161 0.396017 0.296794 O\n0.423034 0.575059 0.561825 O\n0.791035 0.384190 0.393442 O\n0.285018 0.006152 0.967887 O\n0.915937 0.619828 0.586409 O\n0.749967 0.177419 0.638324 O\n0.577119 0.956280 0.720420 O\n0.597878 0.977724 0.154406 O\n0.005002 0.890558 0.683259 O\n0.359559 0.045655 0.611110 O\n0.193435 0.326542 0.803169 O\n0.237879 0.637409 0.879291 O\n0.478313 0.374548 0.754050 O\n0.774423 0.637010 0.384990 O\n0.996172 0.125329 0.729029 O\n0.996632 0.664491 0.078782 O\n0.336794 0.349025 0.988624 O\n0.459280 0.141632 0.885111 O\n0.544181 0.747505 0.443344 O\n0.972883 0.630352 0.815290 O\n0.028870 0.043249 0.014884 O\n0.224231 0.407553 0.569840 O\n0.723571 0.646743 0.857804 O\n0.689352 0.359498 0.849980 O\n0.669983 0.072146 0.382884 O\n0.267293 0.864099 0.762500 O\n0.201053 0.814083 0.121713 O\n0.198017 0.692638 0.616711 O\n0.512152 0.499755 0.992940 O\n0.696503 0.480420 0.637196 O\n0.940685 0.349499 0.856274 O\n0.500895 0.196800 0.095442 O\n0.820830 0.126910 0.184193 O\n0.484932 0.722006 0.796194 O\n0.016474 0.667521 0.338019 O\n0.751100 0.631236 0.124223 O\n0.227626 0.923127 0.446739 O\n0.878136 0.368436 0.138976 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.4920109044322345,
"density_atomic": 0.08471284422260925,
"volume": 1180.4585351569476,
"volume_molar": 7.108887460058547,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -901.42502567,
"energy_per_atom": -9.0142502567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.07502567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2685003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.858000Z",
"spacegroup": 1
}
]
}