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{
"id": "mp-29281",
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"structure_string": "Th24 P132\n1.0\n10.161343 0.000000 0.000000\n0.000000 15.580740 -7.797118\n0.000000 0.025589 19.142707\nP Th\n132 24\ndirect\n0.107666 0.893558 0.969399 P\n0.607666 0.606442 0.530601 P\n0.892334 0.106442 0.030601 P\n0.392334 0.393558 0.469399 P\n0.118200 0.573949 0.977660 P\n0.618200 0.926051 0.522340 P\n0.881800 0.426051 0.022340 P\n0.381800 0.073949 0.477660 P\n0.115799 0.247074 0.980166 P\n0.615799 0.252926 0.519834 P\n0.884201 0.752926 0.019834 P\n0.384201 0.747074 0.480166 P\n0.098033 0.991294 0.092146 P\n0.598033 0.508706 0.407854 P\n0.901967 0.008706 0.907854 P\n0.401967 0.491294 0.592146 P\n0.104077 0.650889 0.104053 P\n0.604077 0.849111 0.395947 P\n0.895923 0.349111 0.895947 P\n0.395923 0.150889 0.604053 P\n0.102493 0.323227 0.106902 P\n0.602493 0.176773 0.393098 P\n0.897507 0.676773 0.893098 P\n0.397507 0.823227 0.606902 P\n0.390558 0.464954 0.396285 P\n0.890558 0.035046 0.103715 P\n0.609442 0.535046 0.603715 P\n0.109442 0.964954 0.896285 P\n0.392828 0.834546 0.366087 P\n0.892828 0.665454 0.133913 P\n0.607172 0.165454 0.633913 P\n0.107172 0.334546 0.866087 P\n0.392036 0.162725 0.361108 P\n0.892036 0.337275 0.138892 P\n0.607964 0.837275 0.638892 P\n0.107964 0.662725 0.861108 P\n0.599830 0.132102 0.131328 P\n0.099830 0.367898 0.368672 P\n0.400170 0.867898 0.868672 P\n0.900170 0.632102 0.631328 P\n0.595411 0.467624 0.133970 P\n0.095411 0.032376 0.366030 P\n0.404589 0.532376 0.866030 P\n0.904589 0.967624 0.633970 P\n0.595123 0.797709 0.132103 P\n0.095123 0.702291 0.367897 P\n0.404877 0.202291 0.867897 P\n0.904877 0.297709 0.632103 P\n0.610777 0.863343 0.837757 P\n0.110777 0.636657 0.662243 P\n0.389223 0.136657 0.162243 P\n0.889223 0.363343 0.337757 P\n0.618235 0.521848 0.836712 P\n0.118235 0.978152 0.663288 P\n0.381765 0.478152 0.163288 P\n0.881765 0.021848 0.336712 P\n0.617201 0.192122 0.834833 P\n0.117201 0.307878 0.665167 P\n0.382799 0.807878 0.165167 P\n0.882799 0.692122 0.334833 P\n0.601368 0.765968 0.712160 P\n0.101368 0.734032 0.787840 P\n0.398632 0.234032 0.287840 P\n0.898632 0.265968 0.212160 P\n0.616530 0.437732 0.708369 P\n0.116530 0.062268 0.791631 P\n0.383470 0.562268 0.291631 P\n0.883470 0.937732 0.208369 P\n0.604811 0.096414 0.708148 P\n0.104811 0.403586 0.791852 P\n0.395189 0.903586 0.291852 P\n0.895189 0.596414 0.208148 P\n0.395612 0.722762 0.700371 P\n0.895612 0.777238 0.799629 P\n0.604388 0.277238 0.299629 P\n0.104388 0.222762 0.200371 P\n0.417135 0.379513 0.694478 P\n0.917135 0.120487 0.805522 P\n0.582865 0.620487 0.305522 P\n0.082865 0.879513 0.194478 P\n0.401635 0.050184 0.699461 P\n0.901635 0.449816 0.800539 P\n0.598365 0.949816 0.300539 P\n0.098365 0.550184 0.199461 P\n0.406550 0.654802 0.774590 P\n0.906550 0.845198 0.725410 P\n0.593450 0.345198 0.225410 P\n0.093450 0.154802 0.274590 P\n0.402912 0.318520 0.774284 P\n0.902912 0.181480 0.725716 P\n0.597088 0.681480 0.225716 P\n0.097088 0.818520 0.274284 P\n0.421352 0.989107 0.778769 P\n0.921352 0.510893 0.721231 P\n0.578648 0.010893 0.221231 P\n0.078648 0.489107 0.278769 P\n0.393687 0.756557 0.899681 P\n0.893687 0.743443 0.600319 P\n0.606313 0.243443 0.100319 P\n0.106313 0.256557 0.399681 P\n0.397130 0.423422 0.898691 P\n0.897130 0.076578 0.601309 P\n0.602870 0.576578 0.101309 P\n0.102870 0.923422 0.398691 P\n0.398489 0.094422 0.901315 P\n0.898489 0.405578 0.598685 P\n0.601511 0.905578 0.098685 P\n0.101511 0.594422 0.401315 P\n0.603979 0.751360 0.929424 P\n0.103979 0.748640 0.570576 P\n0.396021 0.248640 0.070576 P\n0.896021 0.251360 0.429424 P\n0.607216 0.427919 0.935203 P\n0.107216 0.072081 0.564797 P\n0.392784 0.572081 0.064797 P\n0.892784 0.927919 0.435203 P\n0.609172 0.096558 0.936570 P\n0.109172 0.403442 0.563430 P\n0.390828 0.903442 0.063430 P\n0.890828 0.596558 0.436570 P\n0.396272 0.975023 0.992496 P\n0.896272 0.524977 0.507504 P\n0.603728 0.024977 0.007504 P\n0.103728 0.475023 0.492496 P\n0.397168 0.639046 0.990394 P\n0.897168 0.860954 0.509606 P\n0.602832 0.360954 0.009606 P\n0.102832 0.139046 0.490394 P\n0.397545 0.310742 0.992524 P\n0.897545 0.189258 0.507476 P\n0.602455 0.689258 0.007476 P\n0.102455 0.810742 0.492524 P\n0.688401 0.377265 0.463232 Th\n0.188401 0.122735 0.036768 Th\n0.311599 0.622735 0.536768 Th\n0.811599 0.877265 0.963232 Th\n0.676998 0.057214 0.468365 Th\n0.176998 0.442786 0.031635 Th\n0.323002 0.942786 0.531635 Th\n0.823002 0.557214 0.968365 Th\n0.676425 0.733531 0.472888 Th\n0.176425 0.766469 0.027112 Th\n0.323575 0.266469 0.527112 Th\n0.823575 0.233531 0.972888 Th\n0.799037 0.137247 0.265062 Th\n0.299037 0.362753 0.234938 Th\n0.200963 0.862753 0.734938 Th\n0.700963 0.637247 0.765062 Th\n0.802696 0.821057 0.273367 Th\n0.302696 0.678943 0.226633 Th\n0.197304 0.178943 0.726633 Th\n0.697304 0.321057 0.773367 Th\n0.785645 0.488686 0.278086 Th\n0.285645 0.011314 0.221914 Th\n0.214355 0.511314 0.721914 Th\n0.714355 0.988686 0.778086 Th\n",
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"density": 5.287843549571522,
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"formula_full": "Th24 P132",
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"updated_at": "2021-11-28T01:34:52.178000Z",
"spacegroup": 14
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{
"id": "mp-13448",
"created_at": "2022-09-04T14:40:03.534834Z",
"structure_string": "Zn22 Rh4\n1.0\n-4.568306 4.568306 4.568306\n4.568306 -4.568306 4.568306\n4.568306 4.568306 -4.568306\nZn Rh\n22 4\ndirect\n0.000000 0.786667 0.000000 Zn\n0.786667 0.000000 0.000000 Zn\n0.000000 0.000000 0.786667 Zn\n0.213333 0.213333 0.213333 Zn\n0.351192 0.617159 0.351192 Zn\n0.265967 0.000000 0.648808 Zn\n0.648808 0.000000 0.265967 Zn\n0.265967 0.648808 0.000000 Zn\n0.734033 0.734033 0.382841 Zn\n0.382841 0.734033 0.734033 Zn\n0.000000 0.648808 0.265967 Zn\n0.000000 0.265967 0.648808 Zn\n0.648808 0.265967 0.000000 Zn\n0.351192 0.351192 0.617159 Zn\n0.617159 0.351192 0.351192 Zn\n0.734033 0.382841 0.734033 Zn\n0.355994 0.355994 0.000000 Zn\n0.000000 0.644006 0.644006 Zn\n0.000000 0.355994 0.355994 Zn\n0.355994 0.000000 0.355994 Zn\n0.644006 0.000000 0.644006 Zn\n0.644006 0.644006 0.000000 Zn\n0.000000 0.343351 0.000000 Rh\n0.343351 0.000000 0.000000 Rh\n0.000000 0.000000 0.343351 Rh\n0.656649 0.656649 0.656649 Rh\n",
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{
"id": "mp-11532",
"created_at": "2022-09-04T14:44:29.004767Z",
"structure_string": "Zn22 Ni4\n1.0\n-4.482149 4.482149 4.482149\n4.482149 -4.482149 4.482149\n4.482149 4.482149 -4.482149\nZn Ni\n22 4\ndirect\n0.210177 0.000000 0.000000 Zn\n0.000000 0.210177 0.000000 Zn\n0.000000 0.000000 0.210177 Zn\n0.789823 0.789823 0.789823 Zn\n0.000000 0.644079 0.644079 Zn\n0.355921 0.000000 0.355921 Zn\n0.355921 0.355921 0.000000 Zn\n0.000000 0.355921 0.355921 Zn\n0.644079 0.000000 0.644079 Zn\n0.644079 0.644079 0.000000 Zn\n0.351262 0.736666 0.000000 Zn\n0.614596 0.263334 0.263334 Zn\n0.351262 0.000000 0.736666 Zn\n0.736666 0.351262 0.000000 Zn\n0.000000 0.351262 0.736666 Zn\n0.263334 0.614596 0.263334 Zn\n0.263334 0.263334 0.614596 Zn\n0.000000 0.736666 0.351262 Zn\n0.736666 0.000000 0.351262 Zn\n0.648738 0.648738 0.385404 Zn\n0.385404 0.648738 0.648738 Zn\n0.648738 0.385404 0.648738 Zn\n0.658414 0.000000 0.000000 Ni\n0.000000 0.658414 0.000000 Ni\n0.000000 0.000000 0.658414 Ni\n0.341586 0.341586 0.341586 Ni\n",
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{
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"structure_string": "Mg6 Zn33\n1.0\n8.550518 0.000000 0.000000\n0.000000 8.550518 0.000000\n0.000000 0.000000 8.550518\nMg Zn\n6 33\ndirect\n0.302470 0.000000 0.500000 Mg\n0.500000 0.302470 0.000000 Mg\n0.000000 0.500000 0.302470 Mg\n0.500000 0.697530 0.000000 Mg\n0.000000 0.500000 0.697530 Mg\n0.697530 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Zn\n0.229963 0.000000 0.000000 Zn\n0.000000 0.229963 0.000000 Zn\n0.000000 0.000000 0.229963 Zn\n0.000000 0.770037 0.000000 Zn\n0.000000 0.000000 0.770037 Zn\n0.770037 0.000000 0.000000 Zn\n0.159837 0.500000 0.000000 Zn\n0.000000 0.159837 0.500000 Zn\n0.500000 0.000000 0.159837 Zn\n0.000000 0.840163 0.500000 Zn\n0.500000 0.000000 0.840163 Zn\n0.840163 0.500000 0.000000 Zn\n0.218205 0.218205 0.218205 Zn\n0.781795 0.781795 0.218205 Zn\n0.218205 0.781795 0.781795 Zn\n0.781795 0.218205 0.781795 Zn\n0.781795 0.781795 0.781795 Zn\n0.218205 0.218205 0.781795 Zn\n0.781795 0.218205 0.218205 Zn\n0.218205 0.781795 0.218205 Zn\n0.500000 0.235252 0.341765 Zn\n0.341765 0.500000 0.235252 Zn\n0.235252 0.341765 0.500000 Zn\n0.764748 0.658235 0.500000 Zn\n0.341765 0.500000 0.764748 Zn\n0.764748 0.341765 0.500000 Zn\n0.658235 0.500000 0.235252 Zn\n0.658235 0.500000 0.764748 Zn\n0.235252 0.658235 0.500000 Zn\n0.500000 0.764748 0.658235 Zn\n0.500000 0.235252 0.658235 Zn\n0.500000 0.764748 0.341765 Zn\n",
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{
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"structure_string": "Li2 B11 H11\n1.0\n0.000000 5.565012 5.811436\n4.118913 0.000000 5.811436\n4.118913 5.565012 0.000000\nLi B H\n2 11 11\ndirect\n0.482666 0.017334 0.482666 Li\n0.982666 0.517334 0.982666 Li\n0.810078 0.905925 0.094075 B\n0.094075 0.189922 0.810078 B\n0.972445 0.872494 0.807779 B\n0.807779 0.347283 0.972445 B\n0.652717 0.192221 0.127506 B\n0.127506 0.027555 0.652717 B\n0.667285 0.079489 0.920511 B\n0.920511 0.332715 0.667285 B\n0.647395 0.352605 0.868114 B\n0.868114 0.131886 0.647395 B\n0.998170 0.001830 0.998170 B\n0.491540 0.285193 0.312862 H\n0.312862 0.910405 0.491540 H\n0.089595 0.687138 0.714807 H\n0.714807 0.508460 0.089595 H\n0.473989 0.526011 0.871369 H\n0.871369 0.128631 0.473989 H\n0.243491 0.211474 0.788526 H\n0.788526 0.756509 0.243491 H\n0.106213 0.893787 0.106213 H\n0.520247 0.060818 0.939182 H\n0.939182 0.479753 0.520247 H\n",
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{
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"structure_string": "Zn2 Ni11 O13\n1.0\n-0.000004 -2.121559 -2.121561\n-2.119860 12.729859 -14.851436\n4.239524 -0.000011 0.000019\nZn Ni O\n2 11 13\ndirect\n0.692278 0.615431 0.307703 Zn\n0.000021 0.999952 0.999977 Zn\n0.538609 0.922721 0.461340 Ni\n0.614987 0.770037 0.385022 Ni\n0.769664 0.460675 0.230339 Ni\n0.846133 0.307690 0.153876 Ni\n0.922645 0.154710 0.077372 Ni\n0.077328 0.845344 0.922656 Ni\n0.230985 0.538062 0.769023 Ni\n0.153682 0.692677 0.846318 Ni\n0.384579 0.230834 0.615419 Ni\n0.461372 0.077312 0.538677 Ni\n0.307734 0.384542 0.692257 Ni\n0.307912 0.384158 0.192090 O\n0.076710 0.846568 0.423285 O\n0.460511 0.079004 0.039519 O\n0.152876 0.694260 0.347139 O\n0.384375 0.231225 0.115607 O\n0.231811 0.536380 0.268187 O\n0.539423 0.921127 0.960548 O\n0.846142 0.307694 0.653846 O\n0.999954 0.000092 0.500048 O\n0.615602 0.768817 0.884417 O\n0.923007 0.153996 0.576997 O\n0.692360 0.615295 0.807636 O\n0.769298 0.461396 0.730703 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.589469805228637,
"density_atomic": 0.10480609259325563,
"volume": 248.07718097939207,
"volume_molar": 5.745983473853437,
"formula_full": "Zn2 Ni11 O13",
"formula_reduced": "Zn2Ni11O13",
"formula_anonymous": "A2B11C13",
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"energy_per_atom": -6.267923843461539,
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"formation_energy": null,
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"energy_uncorrected": -126.08401993,
"band_gap": 1.963,
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"updated_at": "2021-11-28T01:38:19.897000Z",
"spacegroup": 71
},
{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.7548891949144627,
"density_atomic": 0.10046152695368656,
"volume": 517.6110853259512,
"volume_molar": 5.994474643787016,
"formula_full": "Mg22 Mn4 O26",
"formula_reduced": "Mg11Mn2O13",
"formula_anonymous": "A2B11C13",
"energy": -350.12207695,
"energy_per_atom": -6.733116864423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.58807695,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.467000Z",
"spacegroup": 71
},
{
"id": "mp-1176511",
"created_at": "2022-09-04T14:41:57.046941Z",
"structure_string": "Mg11 Cu2 O13\n1.0\n-1.513599 2.127092 19.469548\n1.513599 -2.127092 19.469548\n1.513599 2.127092 -19.469548\nMg Cu O\n11 2 13\ndirect\n0.576929 0.076929 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.423071 0.923071 0.500000 Mg\n0.808019 0.308019 0.500000 Mg\n0.884275 0.384275 0.500000 Mg\n0.730821 0.230821 0.500000 Mg\n0.115725 0.615725 0.500000 Mg\n0.269179 0.769179 0.500000 Mg\n0.961471 0.461471 0.500000 Mg\n0.038529 0.538529 0.500000 Mg\n0.191981 0.691981 0.500000 Mg\n0.653836 0.153836 0.500000 Cu\n0.346164 0.846164 0.500000 Cu\n0.846143 0.846143 0.000000 O\n0.613986 0.613986 0.000000 O\n0.538392 0.538392 0.000000 O\n0.461608 0.461608 0.000000 O\n0.693707 0.693707 0.000000 O\n0.769381 0.769381 0.000000 O\n0.153857 0.153857 0.000000 O\n0.076991 0.076991 0.000000 O\n0.923009 0.923009 0.000000 O\n0.000000 0.000000 0.000000 O\n0.386014 0.386014 0.000000 O\n0.230619 0.230619 0.000000 O\n0.306293 0.306293 0.000000 O\n",
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"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 3.9897837187914824,
"density_atomic": 0.10369561248427503,
"volume": 250.73384858923305,
"volume_molar": 5.807517421157265,
"formula_full": "Mg11 Cu2 O13",
"formula_reduced": "Mg11Cu2O13",
"formula_anonymous": "A2B11C13",
"energy": -159.89339420000002,
"energy_per_atom": -6.149745930769232,
"energy_above_hull": null,
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"energy_uncorrected": -150.9623942,
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"updated_at": "2021-11-28T01:35:30.996000Z",
"spacegroup": 71
}
]
}