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{
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{
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{
"id": "mp-4120",
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"structure_string": "Ca2 Cu2 As2\n1.0\n2.097689 -3.633304 0.000000\n2.097689 3.633304 0.000000\n0.000000 0.000000 7.960259\nCa Cu As\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.750000 As\n",
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{
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"structure_string": "Re8 C12 I16 O12\n1.0\n4.405480 11.330925 0.000000\n-4.405480 11.330925 0.000000\n0.000000 1.361554 12.803688\nRe C I O\n8 12 16 12\ndirect\n0.370969 0.644842 0.835932 Re\n0.004197 0.318844 0.245279 Re\n0.681156 0.995803 0.254721 Re\n0.629031 0.355158 0.164068 Re\n0.995803 0.681156 0.754721 Re\n0.355158 0.629031 0.664068 Re\n0.644842 0.370969 0.335932 Re\n0.318844 0.004197 0.745279 Re\n0.014247 0.451513 0.164129 C\n0.985753 0.548487 0.835871 C\n0.126111 0.216784 0.692911 C\n0.548487 0.985753 0.335871 C\n0.092484 0.317493 0.361642 C\n0.682507 0.907516 0.138358 C\n0.216784 0.126111 0.192911 C\n0.317493 0.092484 0.861642 C\n0.451513 0.014247 0.664129 C\n0.873889 0.783216 0.307089 C\n0.783216 0.873889 0.807089 C\n0.907516 0.682507 0.638358 C\n0.342013 0.853076 0.574956 I\n0.669748 0.380315 0.603913 I\n0.024010 0.870738 0.637686 I\n0.330252 0.619685 0.396087 I\n0.129262 0.975990 0.862314 I\n0.975990 0.129262 0.362314 I\n0.324855 0.424673 0.673017 I\n0.146924 0.657987 0.925044 I\n0.424673 0.324855 0.173017 I\n0.870738 0.024010 0.137686 I\n0.575327 0.675145 0.826983 I\n0.853076 0.342013 0.074956 I\n0.675145 0.575327 0.326983 I\n0.380315 0.669748 0.103913 I\n0.657987 0.146924 0.425044 I\n0.619685 0.330252 0.896087 I\n0.470260 0.975495 0.385747 O\n0.681813 0.854092 0.068413 O\n0.024505 0.529740 0.114253 O\n0.006789 0.346503 0.662216 O\n0.318187 0.145908 0.931587 O\n0.653497 0.993211 0.837784 O\n0.145908 0.318187 0.431587 O\n0.346503 0.006789 0.162216 O\n0.529740 0.024505 0.614253 O\n0.975495 0.470260 0.885747 O\n0.993211 0.653497 0.337784 O\n0.854092 0.681813 0.568413 O\n",
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"formula_full": "Re8 C12 I16 O12",
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{
"id": "mp-1173948",
"created_at": "2022-09-04T14:42:48.547230Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n1.435822 7.699693 0.000000\n-1.435822 7.699693 0.000000\n0.000000 1.470012 5.156164\nLi Mn Co O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.834569 0.834569 0.834636 Li\n0.165431 0.165431 0.165364 Li\n0.334501 0.334501 0.317716 Mn\n0.665499 0.665499 0.682284 Mn\n0.000000 0.000000 0.000000 Co\n0.576337 0.576337 0.096225 O\n0.912536 0.912536 0.383269 O\n0.243441 0.243441 0.747381 O\n0.423663 0.423663 0.903775 O\n0.756559 0.756559 0.252619 O\n0.087464 0.087464 0.616731 O\n",
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"formula_full": "Li3 Mn2 Co1 O6",
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{
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"created_at": "2022-09-04T14:42:48.560719Z",
"structure_string": "Sm2 Fe1 Ge4\n1.0\n0.000000 0.000000 4.223737\n4.267139 0.000000 0.000000\n2.133570 7.906234 0.000000\nSm Fe Ge\n2 1 4\ndirect\n0.250000 0.896834 0.206332 Sm\n0.750000 0.100623 0.798753 Sm\n0.250000 0.695633 0.608734 Fe\n0.250000 0.548287 0.903425 Ge\n0.750000 0.441829 0.116343 Ge\n0.250000 0.257118 0.485765 Ge\n0.750000 0.753676 0.492648 Ge\n",
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{
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"structure_string": "Cr8 P4 I4 O16\n1.0\n6.430801 -0.000020 0.000016\n-0.000024 6.320220 -1.633830\n0.000032 -0.007447 12.792639\nCr P I O\n8 4 4 16\ndirect\n0.350686 0.062555 0.603225 Cr\n0.850682 0.437404 0.896752 Cr\n0.012312 0.304377 0.392859 Cr\n0.512289 0.195606 0.107125 Cr\n0.149339 0.562718 0.103225 Cr\n0.649266 0.937309 0.396767 Cr\n0.987704 0.695686 0.607123 Cr\n0.487675 0.804319 0.892863 Cr\n0.368789 0.304871 0.877866 P\n0.868786 0.195135 0.622142 P\n0.131230 0.804848 0.377849 P\n0.631231 0.695160 0.122150 P\n0.529992 0.339581 0.340195 I\n0.470000 0.660405 0.659802 I\n0.029991 0.160415 0.159808 I\n0.969998 0.839591 0.840202 I\n0.173915 0.705359 0.260949 O\n0.673905 0.794656 0.239062 O\n0.826093 0.294651 0.739048 O\n0.326086 0.205354 0.760956 O\n0.334387 0.903298 0.438474 O\n0.665631 0.096678 0.561520 O\n0.834386 0.596708 0.061532 O\n0.165635 0.403312 0.938494 O\n0.530975 0.490061 0.891475 O\n0.969036 0.990032 0.391467 O\n0.469041 0.509974 0.108539 O\n0.030971 0.009944 0.608532 O\n0.963492 0.361549 0.563790 O\n0.036494 0.638424 0.436192 O\n0.536497 0.861567 0.063803 O\n0.463487 0.138454 0.936214 O\n",
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{
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"structure_string": "Zn8 Co16 O32\n1.0\n5.140352 0.000000 2.967784\n1.713450 4.846370 2.967784\n-0.038173 -0.026992 23.808389\nZn Co O\n8 16 32\ndirect\n0.002526 0.002526 0.998105 Zn\n0.004016 0.004016 0.246988 Zn\n0.998735 0.998735 0.500949 Zn\n0.628218 0.628218 0.028837 Zn\n0.249988 0.249988 0.562509 Zn\n0.621220 0.621220 0.284085 Zn\n0.250683 0.250683 0.811988 Zn\n0.000406 0.000406 0.749696 Zn\n0.246028 0.246028 0.065479 Co\n0.124618 0.625239 0.156226 Co\n0.248343 0.248343 0.313743 Co\n0.625239 0.124618 0.156226 Co\n0.625239 0.625239 0.156226 Co\n0.121663 0.623455 0.407857 Co\n0.623455 0.121663 0.407857 Co\n0.623455 0.623455 0.407857 Co\n0.126390 0.625681 0.655562 Co\n0.625681 0.126390 0.655562 Co\n0.623132 0.623132 0.532651 Co\n0.625681 0.625681 0.655562 Co\n0.125744 0.626439 0.905344 Co\n0.626439 0.125744 0.905344 Co\n0.626384 0.626384 0.780212 Co\n0.626439 0.626439 0.905344 Co\n0.378623 0.378623 0.101848 O\n0.382977 0.382977 0.212767 O\n0.378623 0.835360 0.101848 O\n0.835360 0.378623 0.101848 O\n0.370061 0.370061 0.352968 O\n0.416982 0.869966 0.210771 O\n0.383277 0.383277 0.462542 O\n0.370061 0.848008 0.352968 O\n0.869966 0.416982 0.210771 O\n0.866565 0.866565 0.100076 O\n0.848008 0.370061 0.352968 O\n0.869966 0.869966 0.210771 O\n0.390470 0.390470 0.594679 O\n0.410602 0.854604 0.470048 O\n0.385435 0.385435 0.710924 O\n0.390470 0.840343 0.594679 O\n0.854604 0.410602 0.470048 O\n0.866719 0.866719 0.349961 O\n0.854604 0.854604 0.470048 O\n0.840343 0.390470 0.594679 O\n0.387848 0.387848 0.844912 O\n0.405269 0.868308 0.714529 O\n0.381850 0.381850 0.963612 O\n0.865133 0.865133 0.601150 O\n0.387848 0.844657 0.844912 O\n0.868308 0.405269 0.714529 O\n0.844657 0.387848 0.844912 O\n0.868308 0.868308 0.714529 O\n0.406235 0.876966 0.959958 O\n0.876966 0.406235 0.959958 O\n0.867170 0.867170 0.849623 O\n0.876966 0.876966 0.959958 O\n",
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{
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"structure_string": "Ca8 Hf4 O16\n1.0\n5.693387 0.000000 0.000000\n0.000000 5.763446 0.000000\n0.000000 0.000000 12.025417\nCa Hf O\n8 4 16\ndirect\n0.018010 0.048345 0.345870 Ca\n0.018010 0.451655 0.845870 Ca\n0.481990 0.548345 0.345870 Ca\n0.481990 0.951655 0.845870 Ca\n0.518010 0.048345 0.154130 Ca\n0.518010 0.451655 0.654130 Ca\n0.981990 0.548345 0.154130 Ca\n0.981990 0.951655 0.654130 Ca\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.084556 0.461422 0.332179 O\n0.084556 0.038578 0.832179 O\n0.192501 0.306456 0.028761 O\n0.192501 0.193544 0.528761 O\n0.307499 0.806456 0.028761 O\n0.307499 0.693544 0.528761 O\n0.415444 0.538578 0.832179 O\n0.415444 0.961422 0.332179 O\n0.584556 0.038578 0.667821 O\n0.584556 0.461422 0.167821 O\n0.692501 0.306456 0.471239 O\n0.692501 0.193544 0.971239 O\n0.807499 0.806456 0.471239 O\n0.807499 0.693544 0.971239 O\n0.915444 0.961422 0.167821 O\n0.915444 0.538578 0.667821 O\n",
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{
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],
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"density_atomic": 0.07277399624946677,
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"volume_molar": 8.2751272025193,
"formula_full": "Zr2 Co4",
"formula_reduced": "ZrCo2",
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"updated_at": "2021-11-28T01:35:54.413000Z",
"spacegroup": 227
},
{
"id": "mp-1025895",
"created_at": "2022-09-04T14:42:48.573298Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.675089 -2.901340 0.000000\n1.675089 2.901340 0.000000\n0.000000 0.000000 32.048710\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333333 0.666667 0.519993 Te\n0.333333 0.666667 0.638874 Te\n0.000000 0.000000 0.113170 Mo\n0.000000 0.000000 0.579398 W\n0.333333 0.666667 0.348301 W\n0.333333 0.666667 0.061238 Se\n0.333333 0.666667 0.165199 Se\n0.000000 0.000000 0.395831 S\n0.000000 0.000000 0.300838 S\n",
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"density_atomic": 0.02889119118533986,
"volume": 311.5136354975503,
"volume_molar": 20.844210684728672,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
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"updated_at": "2021-11-28T01:35:49.323000Z",
"spacegroup": 156
},
{
"id": "mp-1076048",
"created_at": "2022-09-04T14:42:48.573779Z",
"structure_string": "Na4 V4 O10\n1.0\n0.000126 -0.000107 5.404707\n5.635817 0.000057 0.000131\n2.818046 7.231389 2.702275\nNa V O\n4 4 10\ndirect\n0.390117 0.922220 0.214674 Na\n0.604757 0.077744 0.785323 Na\n0.890143 0.363084 0.214677 Na\n0.104876 0.636994 0.785301 Na\n0.706336 0.679033 0.499918 V\n0.206267 0.320921 0.500074 V\n0.493273 0.500018 0.999983 V\n0.993038 0.999975 0.000000 V\n0.362799 0.618191 0.500039 O\n0.862854 0.381734 0.499972 O\n0.293082 0.263474 0.975656 O\n0.268417 0.736845 0.024367 O\n0.792925 0.261009 0.975667 O\n0.768260 0.738724 0.024361 O\n0.881882 0.917875 0.281744 O\n0.163557 0.082123 0.718268 O\n0.381583 0.299907 0.282293 O\n0.663838 0.700128 0.717683 O\n",
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"elements": [
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"chemical_system": "Na-O-V",
"density": 3.435532361083308,
"density_atomic": 0.08171847288768483,
"volume": 220.26843336560495,
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"formula_full": "Na4 V4 O10",
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"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:35:54.057000Z",
"spacegroup": 46
}
]
}