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{
"id": "mp-781671",
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"structure_string": "Na12 Ni4 As2 C8 O32\n1.0\n0.000000 6.991904 6.991904\n6.991904 0.000000 6.991904\n6.991904 6.991904 0.000000\nNa Ni As C O\n12 4 2 8 32\ndirect\n0.034829 0.465171 0.465171 Na\n0.034829 0.034829 0.465171 Na\n0.784829 0.784829 0.215171 Na\n0.465171 0.034829 0.034829 Na\n0.215171 0.784829 0.215171 Na\n0.784829 0.215171 0.784829 Na\n0.465171 0.034829 0.465171 Na\n0.034829 0.465171 0.034829 Na\n0.784829 0.215171 0.215171 Na\n0.215171 0.784829 0.784829 Na\n0.215171 0.215171 0.784829 Na\n0.465171 0.465171 0.034829 Na\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 As\n0.840814 0.840814 0.477558 C\n0.772442 0.409186 0.409186 C\n0.409186 0.409186 0.409186 C\n0.840814 0.840814 0.840814 C\n0.409186 0.772442 0.409186 C\n0.840814 0.477558 0.840814 C\n0.477558 0.840814 0.840814 C\n0.409186 0.409186 0.772442 C\n0.071007 0.071007 0.786980 O\n0.071007 0.071007 0.071007 O\n0.071007 0.786980 0.071007 O\n0.725048 0.983554 0.816814 O\n0.786980 0.071007 0.071007 O\n0.983554 0.725048 0.474584 O\n0.474584 0.816814 0.983554 O\n0.816814 0.983554 0.474584 O\n0.775416 0.524952 0.433186 O\n0.524952 0.775416 0.266446 O\n0.983554 0.816814 0.725048 O\n0.725048 0.816814 0.474584 O\n0.775416 0.266446 0.524952 O\n0.433186 0.524952 0.266446 O\n0.983554 0.474584 0.816814 O\n0.816814 0.474584 0.725048 O\n0.433186 0.775416 0.524952 O\n0.816814 0.725048 0.983554 O\n0.266446 0.775416 0.433186 O\n0.474584 0.983554 0.725048 O\n0.524952 0.433186 0.775416 O\n0.266446 0.433186 0.524952 O\n0.725048 0.474584 0.983554 O\n0.474584 0.725048 0.816814 O\n0.433186 0.266446 0.775416 O\n0.775416 0.433186 0.266446 O\n0.266446 0.524952 0.775416 O\n0.463020 0.178993 0.178993 O\n0.524952 0.266446 0.433186 O\n0.178993 0.463020 0.178993 O\n0.178993 0.178993 0.178993 O\n0.178993 0.178993 0.463020 O\n",
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"spacegroup": 203
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{
"id": "mp-1103290",
"created_at": "2022-09-04T14:40:34.913801Z",
"structure_string": "Mg1 B2 H8\n1.0\n2.138512 -3.704011 0.000000\n2.138512 3.704011 0.000000\n0.000000 0.000000 5.365883\nMg B H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.795633 B\n0.333333 0.666667 0.204367 B\n0.361254 0.180627 0.708765 H\n0.819373 0.638746 0.708765 H\n0.819373 0.180627 0.708765 H\n0.638746 0.819373 0.291235 H\n0.180627 0.361254 0.291235 H\n0.180627 0.819373 0.291235 H\n0.666667 0.333333 0.022965 H\n0.333333 0.666667 0.977035 H\n",
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},
{
"id": "mp-1212556",
"created_at": "2022-09-04T14:40:34.907720Z",
"structure_string": "K8 Co4 Br16\n1.0\n0.000000 -7.667523 0.000000\n-9.791350 0.000000 0.000000\n0.000000 0.000000 -13.299106\nK Co Br\n8 4 16\ndirect\n0.750000 0.515023 0.321298 K\n0.250000 0.484977 0.678702 K\n0.250000 0.984977 0.821298 K\n0.750000 0.015023 0.178702 K\n0.750000 0.845696 0.582505 K\n0.250000 0.154304 0.417495 K\n0.250000 0.654304 0.082505 K\n0.750000 0.345696 0.917495 K\n0.750000 0.769919 0.923599 Co\n0.250000 0.230081 0.076401 Co\n0.250000 0.730081 0.423599 Co\n0.750000 0.269919 0.576401 Co\n0.005568 0.684999 0.842515 Br\n0.994432 0.315001 0.157485 Br\n0.994432 0.815001 0.342515 Br\n0.505568 0.315001 0.157485 Br\n0.005568 0.184999 0.657485 Br\n0.494432 0.684999 0.842515 Br\n0.494432 0.184999 0.657485 Br\n0.505568 0.815001 0.342515 Br\n0.750000 0.014331 0.918910 Br\n0.250000 0.985669 0.081090 Br\n0.250000 0.485669 0.418910 Br\n0.750000 0.514331 0.581090 Br\n0.750000 0.186284 0.406844 Br\n0.250000 0.813716 0.593156 Br\n0.250000 0.313716 0.906844 Br\n0.750000 0.686284 0.093156 Br\n",
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{
"id": "mp-1023253",
"created_at": "2022-09-04T14:40:34.912017Z",
"structure_string": "Li2 Ca2 Mg12\n1.0\n5.279694 0.000000 0.000000\n0.000000 6.512396 0.000000\n0.000000 0.000000 11.544810\nLi Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.165388 Li\n0.500000 0.000000 0.665388 Li\n0.500000 0.000000 0.167177 Ca\n0.500000 0.500000 0.667177 Ca\n0.500000 0.246609 0.418188 Mg\n0.500000 0.753391 0.418188 Mg\n0.000000 0.742938 0.081527 Mg\n0.000000 0.257062 0.081527 Mg\n0.000000 0.000000 0.336298 Mg\n0.000000 0.500000 0.331703 Mg\n0.500000 0.746609 0.918188 Mg\n0.500000 0.253391 0.918188 Mg\n0.000000 0.242938 0.581527 Mg\n0.000000 0.757062 0.581527 Mg\n0.000000 0.500000 0.836298 Mg\n0.000000 0.000000 0.831703 Mg\n",
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"density": 1.613467200130575,
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"formula_full": "Li2 Ca2 Mg12",
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{
"id": "mp-1205624",
"created_at": "2022-09-04T14:40:34.913811Z",
"structure_string": "Gd2 Fe4 Si2 C2\n1.0\n1.886249 -5.174824 0.000000\n1.886249 5.174824 0.000000\n0.000000 0.000000 6.745272\nGd Fe Si C\n2 4 2 2\ndirect\n0.547179 0.452821 0.250000 Gd\n0.452821 0.547179 0.750000 Gd\n0.833331 0.166669 0.063788 Fe\n0.166669 0.833331 0.936212 Fe\n0.166669 0.833331 0.563788 Fe\n0.833331 0.166669 0.436212 Fe\n0.266085 0.733915 0.250000 Si\n0.733915 0.266085 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Gd2 Fe4 Si2 C2",
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{
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"structure_string": "Mg2 Fe4 P4 O20\n1.0\n0.000000 5.586083 8.221976\n3.551393 0.000000 8.221976\n3.551393 5.586083 0.000000\nMg Fe P O\n2 4 4 20\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.792424 0.792424 0.207576 P\n0.457576 0.457576 0.042424 P\n0.207576 0.207576 0.792424 P\n0.042424 0.042424 0.457576 P\n0.963060 0.337922 0.006396 O\n0.421224 0.421224 0.578776 O\n0.911102 0.063261 0.366539 O\n0.243604 0.557379 0.286940 O\n0.337922 0.963060 0.692621 O\n0.338898 0.186739 0.883461 O\n0.828776 0.828776 0.671224 O\n0.578776 0.578776 0.421224 O\n0.671224 0.671224 0.828776 O\n0.286940 0.912078 0.243604 O\n0.692621 0.006396 0.337922 O\n0.557379 0.243604 0.912078 O\n0.006396 0.692621 0.963060 O\n0.063261 0.911102 0.659098 O\n0.590902 0.883461 0.186739 O\n0.366539 0.659098 0.911102 O\n0.883461 0.590902 0.338898 O\n0.659098 0.366539 0.063261 O\n0.912078 0.286940 0.557379 O\n0.186739 0.338898 0.590902 O\n",
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{
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{
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{
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"structure_string": "In9 Cu11\n1.0\n4.399043 0.000000 0.000000\n0.000000 7.530288 0.000000\n0.000000 0.109905 10.402637\nIn Cu\n9 11\ndirect\n0.000000 0.693971 0.859404 In\n0.000000 0.306029 0.140596 In\n0.500000 0.198196 0.341993 In\n0.500000 0.801804 0.658007 In\n0.000000 0.385064 0.623310 In\n0.000000 0.614936 0.376690 In\n0.500000 0.859410 0.111734 In\n0.500000 0.140590 0.888266 In\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.029757 0.750769 Cu\n0.000000 0.970243 0.249231 Cu\n0.500000 0.526845 0.237016 Cu\n0.500000 0.473155 0.762984 Cu\n0.000000 0.341822 0.884943 Cu\n0.000000 0.658178 0.115057 Cu\n0.500000 0.826853 0.380280 Cu\n0.500000 0.173147 0.619720 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
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{
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"structure_string": "Li12 Ti4 O14\n1.0\n5.862926 0.000000 0.000000\n0.000000 5.136273 0.000000\n0.000000 3.541980 9.297395\nLi Ti O\n12 4 14\ndirect\n0.783345 0.225940 0.135976 Li\n0.229464 0.232418 0.132215 Li\n0.502613 0.815073 0.128603 Li\n0.002613 0.184927 0.371397 Li\n0.729464 0.767582 0.367785 Li\n0.283345 0.774060 0.364024 Li\n0.716655 0.225940 0.635976 Li\n0.270536 0.232418 0.632215 Li\n0.997387 0.815073 0.628603 Li\n0.497387 0.184927 0.871397 Li\n0.770536 0.767582 0.867785 Li\n0.216655 0.774060 0.864024 Li\n0.005894 0.738659 0.135384 Ti\n0.505894 0.261341 0.364616 Ti\n0.494106 0.738659 0.635384 Ti\n0.994106 0.261341 0.864616 Ti\n0.000000 0.500000 0.000000 O\n0.772509 0.995364 0.002047 O\n0.506414 0.053276 0.245135 O\n0.262626 0.506270 0.244616 O\n0.762626 0.493730 0.255384 O\n0.006414 0.946724 0.254865 O\n0.272509 0.004636 0.497953 O\n0.500000 0.500000 0.500000 O\n0.727491 0.995364 0.502047 O\n0.993586 0.053276 0.745135 O\n0.237374 0.506270 0.744616 O\n0.737374 0.493730 0.755384 O\n0.493586 0.946724 0.754865 O\n0.227491 0.004636 0.997953 O\n",
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"density_atomic": 0.10715130399895909,
"volume": 279.97792728954033,
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"formula_full": "Li12 Ti4 O14",
"formula_reduced": "Li6Ti2O7",
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{
"id": "mp-1210000",
"created_at": "2022-09-04T14:40:35.548232Z",
"structure_string": "Nd6 Cd4 Si6 O26\n1.0\n4.824268 -8.355878 0.000000\n4.824268 8.355878 0.000000\n0.000000 0.000000 7.009500\nNd Cd Si O\n6 4 6 26\ndirect\n0.249166 0.239055 0.250000 Nd\n0.750834 0.760945 0.750000 Nd\n0.760945 0.010111 0.250000 Nd\n0.239055 0.989889 0.750000 Nd\n0.989889 0.750834 0.250000 Nd\n0.010111 0.249166 0.750000 Nd\n0.333333 0.666667 0.994567 Cd\n0.666667 0.333333 0.005433 Cd\n0.666667 0.333333 0.494567 Cd\n0.333333 0.666667 0.505433 Cd\n0.027349 0.398669 0.250000 Si\n0.972651 0.601331 0.750000 Si\n0.601331 0.628680 0.250000 Si\n0.398669 0.371320 0.750000 Si\n0.371320 0.972651 0.250000 Si\n0.628680 0.027349 0.750000 Si\n0.484665 0.168631 0.250000 O\n0.515335 0.831369 0.750000 O\n0.831369 0.316033 0.250000 O\n0.168631 0.683967 0.750000 O\n0.683967 0.515335 0.250000 O\n0.316033 0.484665 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.126109 0.595197 0.250000 O\n0.873891 0.404803 0.750000 O\n0.404803 0.530912 0.250000 O\n0.595197 0.469088 0.750000 O\n0.469088 0.873891 0.250000 O\n0.530912 0.126109 0.750000 O\n0.084514 0.331838 0.067385 O\n0.915486 0.668162 0.932615 O\n0.668162 0.752676 0.067385 O\n0.915486 0.668162 0.567385 O\n0.331838 0.247324 0.932615 O\n0.084514 0.331838 0.432615 O\n0.247324 0.915486 0.067385 O\n0.331838 0.247324 0.567385 O\n0.752676 0.084514 0.932615 O\n0.668162 0.752676 0.432615 O\n0.752676 0.084514 0.567385 O\n0.247324 0.915486 0.432615 O\n",
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"formula_full": "Nd6 Cd4 Si6 O26",
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]
}