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{
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{
"id": "mp-1198191",
"created_at": "2022-09-04T14:40:00.533891Z",
"structure_string": "Ti45 Se16\n1.0\n1.743430 17.694003 0.000000\n-1.743430 17.694003 0.000000\n0.000000 0.495310 16.471052\nTi Se\n45 16\ndirect\n0.000000 0.000000 0.500000 Ti\n0.527967 0.527967 0.633551 Ti\n0.472033 0.472033 0.366449 Ti\n0.440878 0.440878 0.559091 Ti\n0.559122 0.559122 0.440909 Ti\n0.913119 0.913119 0.449583 Ti\n0.086881 0.086881 0.550417 Ti\n0.896557 0.896557 0.664843 Ti\n0.103443 0.103443 0.335157 Ti\n0.354544 0.354544 0.527237 Ti\n0.645456 0.645456 0.472763 Ti\n0.379246 0.379246 0.332538 Ti\n0.620754 0.620754 0.667462 Ti\n0.272197 0.272197 0.659279 Ti\n0.727803 0.727803 0.340721 Ti\n0.290665 0.290665 0.384741 Ti\n0.709335 0.709335 0.615259 Ti\n0.779589 0.779589 0.512192 Ti\n0.220411 0.220411 0.487808 Ti\n0.448294 0.448294 0.750984 Ti\n0.551706 0.551706 0.249016 Ti\n0.567303 0.567303 0.834209 Ti\n0.432697 0.432697 0.165791 Ti\n0.478927 0.478927 0.908174 Ti\n0.521073 0.521073 0.091826 Ti\n0.005983 0.005983 0.794333 Ti\n0.994017 0.994017 0.205667 Ti\n0.909364 0.909364 0.877466 Ti\n0.090636 0.090636 0.122534 Ti\n0.963375 0.963375 0.043180 Ti\n0.036625 0.036625 0.956820 Ti\n0.820458 0.820458 0.793636 Ti\n0.179542 0.179542 0.206364 Ti\n0.341314 0.341314 0.932341 Ti\n0.658686 0.658686 0.067659 Ti\n0.299695 0.299695 0.100002 Ti\n0.700305 0.700305 0.899998 Ti\n0.782604 0.782604 0.981712 Ti\n0.217396 0.217396 0.018288 Ti\n0.866583 0.866583 0.066308 Ti\n0.133417 0.133417 0.933692 Ti\n0.736980 0.736980 0.139321 Ti\n0.263020 0.263020 0.860679 Ti\n0.813101 0.813101 0.250548 Ti\n0.186899 0.186899 0.749452 Ti\n0.259195 0.259195 0.243093 Se\n0.740805 0.740805 0.756907 Se\n0.360500 0.360500 0.184747 Se\n0.639500 0.639500 0.815253 Se\n0.412316 0.412316 0.997419 Se\n0.587684 0.587684 0.002581 Se\n0.375661 0.375661 0.782847 Se\n0.624339 0.624339 0.217153 Se\n0.826394 0.826394 0.634494 Se\n0.173606 0.173606 0.365506 Se\n0.840763 0.840763 0.413403 Se\n0.159237 0.159237 0.586597 Se\n0.972912 0.972912 0.648949 Se\n0.027088 0.027088 0.351051 Se\n0.070177 0.070177 0.711030 Se\n0.929823 0.929823 0.288970 Se\n",
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"spacegroup": 12
},
{
"id": "mp-568923",
"created_at": "2022-09-04T14:40:00.004300Z",
"structure_string": "Ba24 B12 N24 Cl12\n1.0\n-7.440772 7.440772 7.440772\n7.440772 -7.440772 7.440772\n7.440772 7.440772 -7.440772\nBa B N Cl\n24 12 24 12\ndirect\n0.840880 0.090880 0.750000 Ba\n0.500000 0.000000 0.437427 Ba\n0.409120 0.659120 0.750000 Ba\n0.750000 0.409120 0.659120 Ba\n0.437427 0.500000 0.000000 Ba\n0.437427 0.437427 0.437427 Ba\n0.090880 0.840880 0.250000 Ba\n0.659120 0.409120 0.250000 Ba\n0.659120 0.750000 0.409120 Ba\n0.000000 0.437427 0.500000 Ba\n0.090880 0.750000 0.840880 Ba\n0.840880 0.250000 0.090880 Ba\n0.500000 0.000000 0.062573 Ba\n0.750000 0.500000 0.000000 Ba\n0.250000 0.659120 0.409120 Ba\n0.062573 0.062573 0.062573 Ba\n0.750000 0.840880 0.090880 Ba\n0.000000 0.062573 0.500000 Ba\n0.250000 0.090880 0.840880 Ba\n0.409120 0.250000 0.659120 Ba\n0.062573 0.500000 0.000000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.539057 0.250000 0.960943 B\n0.789057 0.578114 0.539057 B\n0.250000 0.789057 0.710943 B\n0.250000 0.960943 0.539057 B\n0.578114 0.539057 0.789057 B\n0.960943 0.921886 0.710943 B\n0.710943 0.960943 0.921886 B\n0.539057 0.789057 0.578114 B\n0.710943 0.250000 0.789057 B\n0.789057 0.710943 0.250000 B\n0.921886 0.710943 0.960943 B\n0.960943 0.539057 0.250000 B\n0.603003 0.197132 0.679163 N\n0.820837 0.302868 0.896997 N\n0.197132 0.679163 0.603003 N\n0.896997 0.576160 0.594129 N\n0.603003 0.905871 0.923840 N\n0.302868 0.905871 0.482031 N\n0.905871 0.923840 0.603003 N\n0.302868 0.896997 0.820837 N\n0.576160 0.594129 0.896997 N\n0.594129 0.197132 0.017969 N\n0.679163 0.576160 0.482031 N\n0.594129 0.896997 0.576160 N\n0.017969 0.923840 0.820837 N\n0.923840 0.603003 0.905871 N\n0.820837 0.017969 0.923840 N\n0.896997 0.820837 0.302868 N\n0.482031 0.679163 0.576160 N\n0.905871 0.482031 0.302868 N\n0.197132 0.017969 0.594129 N\n0.576160 0.482031 0.679163 N\n0.017969 0.594129 0.197132 N\n0.679163 0.603003 0.197132 N\n0.482031 0.302868 0.905871 N\n0.923840 0.820837 0.017969 N\n0.609152 0.890848 0.250000 Cl\n0.890848 0.140848 0.281697 Cl\n0.609152 0.218303 0.359152 Cl\n0.218303 0.359152 0.609152 Cl\n0.140848 0.359152 0.250000 Cl\n0.359152 0.250000 0.140848 Cl\n0.359152 0.609152 0.218303 Cl\n0.250000 0.140848 0.359152 Cl\n0.890848 0.250000 0.609152 Cl\n0.250000 0.609152 0.890848 Cl\n0.140848 0.281697 0.890848 Cl\n0.281697 0.890848 0.140848 Cl\n",
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],
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"density": 4.219455527500701,
"density_atomic": 0.04369366894343785,
"volume": 1647.835984961692,
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"formula_full": "Ba24 B12 N24 Cl12",
"formula_reduced": "Ba2BN2Cl",
"formula_anonymous": "ABC2D2",
"energy": -466.2639355,
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"updated_at": "2021-11-28T01:34:44.007000Z",
"spacegroup": 214
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{
"id": "mp-259",
"created_at": "2022-09-04T14:40:00.125647Z",
"structure_string": "Al2 Mo6\n1.0\n4.979022 0.000000 0.000000\n0.000000 4.979022 0.000000\n0.000000 0.000000 4.979022\nAl Mo\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.000000 0.500000 Mo\n0.750000 0.000000 0.500000 Mo\n0.000000 0.500000 0.250000 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.750000 0.000000 Mo\n0.500000 0.250000 0.000000 Mo\n",
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"formula_full": "Al2 Mo6",
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{
"id": "mp-989553",
"created_at": "2022-09-04T14:40:00.127458Z",
"structure_string": "Cs2 Tl1 Ga1 H6\n1.0\n0.000000 4.434778 4.434778\n4.434778 0.000000 4.434778\n4.434778 4.434778 0.000000\nCs Tl Ga H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.296534 0.703466 0.703466 H\n0.296534 0.703466 0.296534 H\n0.703466 0.296534 0.703466 H\n0.703466 0.703466 0.296534 H\n0.296534 0.296534 0.703466 H\n0.703466 0.296534 0.296534 H\n",
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"elements": [
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"volume": 174.43982765372533,
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"formula_full": "Cs2 Tl1 Ga1 H6",
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"energy": -28.73258273,
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{
"id": "mp-1219588",
"created_at": "2022-09-04T14:40:00.128234Z",
"structure_string": "Rb2 Mg2 Co2 F12\n1.0\n-3.641338 3.679638 5.205591\n3.641338 -3.679638 5.205591\n3.641338 3.679638 -5.205591\nRb Mg Co F\n2 2 2 12\ndirect\n0.367863 0.617863 0.750000 Rb\n0.632137 0.382137 0.250000 Rb\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.317275 0.067275 0.250000 F\n0.929622 0.679622 0.250000 F\n0.326486 0.688036 0.258741 F\n0.929294 0.067745 0.241259 F\n0.326486 0.067745 0.638450 F\n0.929294 0.688036 0.861550 F\n0.682725 0.932725 0.750000 F\n0.070378 0.320378 0.750000 F\n0.673514 0.311964 0.741259 F\n0.070706 0.932255 0.758741 F\n0.673514 0.932255 0.361550 F\n0.070706 0.311964 0.138450 F\n",
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{
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"structure_string": "Mg2 Co4 O8\n1.0\n-2.858541 2.858541 4.550004\n2.858541 -2.858541 4.550004\n2.858541 2.858541 -4.550004\nMg Co O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.750000 Co\n0.659932 0.883121 0.776811 O\n0.116879 0.893690 0.776811 O\n0.116879 0.340068 0.223189 O\n0.090068 0.366879 0.723189 O\n0.643690 0.366879 0.276811 O\n0.633121 0.356310 0.723189 O\n0.106310 0.883121 0.223189 O\n0.633121 0.909932 0.276811 O\n",
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"density": 4.604068912052838,
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{
"id": "mp-1104265",
"created_at": "2022-09-04T14:39:59.992895Z",
"structure_string": "K3 Tm1 V2 O8\n1.0\n-2.985137 -5.170636 0.000102\n-2.985334 5.170749 0.000000\n0.000129 0.000074 -7.745548\nK Tm V O\n3 1 2 8\ndirect\n0.666695 0.333348 0.702173 K\n0.333305 0.666652 0.297827 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Tm\n0.666655 0.333328 0.251977 V\n0.333345 0.666672 0.748023 V\n0.666633 0.333317 0.034526 O\n0.333367 0.666683 0.965474 O\n0.654206 0.827103 0.670295 O\n0.172905 0.827097 0.670291 O\n0.172905 0.345807 0.670291 O\n0.345794 0.172897 0.329705 O\n0.827095 0.172903 0.329709 O\n0.827095 0.654193 0.329709 O\n",
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],
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"volume": 239.11644960451284,
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"formula_full": "K3 Tm1 V2 O8",
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}
]
}