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{
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{
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{
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"structure_string": "Li8 Mn4 S8 O32\n1.0\n0.000004 8.435790 -0.000005\n-0.039660 0.000005 -9.033977\n-8.688875 -0.000002 -3.795543\nLi Mn S O\n8 4 8 32\ndirect\n0.866716 0.406256 0.989468 Li\n0.866717 0.906257 0.489468 Li\n0.366718 0.093745 0.010532 Li\n0.366718 0.593743 0.510533 Li\n0.133283 0.593743 0.010533 Li\n0.133281 0.093744 0.510533 Li\n0.633283 0.906257 0.989467 Li\n0.633285 0.406256 0.489468 Li\n0.500001 0.999999 0.499997 Mn\n0.999999 0.000002 0.999998 Mn\n0.499993 0.499996 0.999999 Mn\n0.000000 0.499995 0.500006 Mn\n0.196523 0.367212 0.837011 S\n0.196519 0.867209 0.337006 S\n0.696522 0.632787 0.662990 S\n0.696523 0.132793 0.162990 S\n0.803479 0.632782 0.162998 S\n0.803476 0.132796 0.662990 S\n0.303479 0.367216 0.337005 S\n0.303481 0.867208 0.837007 S\n0.085518 0.438812 0.912512 O\n0.085516 0.938807 0.412517 O\n0.585518 0.561190 0.587488 O\n0.585515 0.061193 0.087483 O\n0.914482 0.561190 0.087486 O\n0.914486 0.061192 0.587482 O\n0.414482 0.438811 0.412514 O\n0.414484 0.938808 0.912518 O\n0.359448 0.352493 0.904299 O\n0.359448 0.852483 0.404304 O\n0.859449 0.147513 0.095696 O\n0.859448 0.647508 0.595700 O\n0.640551 0.647508 0.095699 O\n0.640551 0.147512 0.595695 O\n0.140552 0.852486 0.904305 O\n0.140551 0.352492 0.404302 O\n0.147499 0.199545 0.862569 O\n0.147501 0.699551 0.362566 O\n0.647500 0.300451 0.137432 O\n0.647500 0.800456 0.637430 O\n0.852499 0.800456 0.137430 O\n0.852502 0.300453 0.637431 O\n0.352502 0.699549 0.862569 O\n0.352499 0.199544 0.362570 O\n0.200456 0.468944 0.667763 O\n0.200454 0.968941 0.167761 O\n0.700455 0.531057 0.832236 O\n0.700452 0.031058 0.332240 O\n0.799547 0.531059 0.332236 O\n0.799548 0.031058 0.832241 O\n0.299546 0.468943 0.167764 O\n0.299546 0.968942 0.667761 O\n",
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{
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"created_at": "2022-09-04T14:41:12.347120Z",
"structure_string": "Ti6 Si6 Ru6\n1.0\n-3.249474 3.542880 5.608728\n3.249474 -3.542880 5.608728\n3.249474 3.542880 -5.608728\nTi Si Ru\n6 6 6\ndirect\n0.245908 0.912262 0.166354 Ti\n0.973307 0.493171 0.019863 Ti\n0.026693 0.046556 0.519863 Ti\n0.445455 0.491167 0.545712 Ti\n0.754092 0.920446 0.666354 Ti\n0.554545 0.100257 0.045712 Ti\n0.781141 0.538196 0.257056 Si\n0.174492 0.162360 0.001652 Si\n0.660708 0.162360 0.487867 Si\n0.339292 0.827159 0.501652 Si\n0.218859 0.475915 0.757056 Si\n0.825508 0.827159 0.987867 Si\n0.500000 0.245510 0.745510 Ru\n0.000000 0.245510 0.245510 Ru\n0.838427 0.497079 0.588439 Ru\n0.591361 0.750012 0.088439 Ru\n0.408639 0.497079 0.158652 Ru\n0.161573 0.750012 0.658652 Ru\n",
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{
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"structure_string": "K6 Eu2 V4 O16\n1.0\n6.063117 0.000000 0.000000\n0.000000 7.663983 0.000000\n0.000000 0.199734 10.047866\nK Eu V O\n6 2 4 16\ndirect\n0.250000 0.003628 0.307335 K\n0.750000 0.996372 0.692665 K\n0.250000 0.310152 0.581801 K\n0.750000 0.689848 0.418199 K\n0.250000 0.859683 0.919129 K\n0.750000 0.140317 0.080871 K\n0.250000 0.513554 0.216536 Eu\n0.750000 0.486446 0.783464 Eu\n0.250000 0.311720 0.927286 V\n0.750000 0.688280 0.072714 V\n0.250000 0.740265 0.590429 V\n0.750000 0.259735 0.409571 V\n0.250000 0.527798 0.971269 O\n0.750000 0.472202 0.028731 O\n0.250000 0.195599 0.076836 O\n0.750000 0.804401 0.923164 O\n0.514711 0.737952 0.167161 O\n0.014711 0.262048 0.832839 O\n0.485289 0.262048 0.832839 O\n0.985289 0.737952 0.167161 O\n0.250000 0.963282 0.594264 O\n0.750000 0.036718 0.405736 O\n0.250000 0.671325 0.424899 O\n0.750000 0.328675 0.575101 O\n0.512038 0.339005 0.329485 O\n0.012038 0.660995 0.670515 O\n0.487962 0.660995 0.670515 O\n0.987962 0.339005 0.329485 O\n",
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{
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"structure_string": "Rb12 Sn4 P12 Se44\n1.0\n7.562912 0.000000 0.000000\n0.000000 14.334075 0.000000\n0.000000 6.198940 21.644210\nRb Sn P Se\n12 4 12 44\ndirect\n0.535417 0.155293 0.068417 Rb\n0.821255 0.115839 0.507995 Rb\n0.369120 0.488775 0.230403 Rb\n0.964583 0.655293 0.068417 Rb\n0.035417 0.344707 0.931583 Rb\n0.178745 0.884161 0.492005 Rb\n0.678745 0.615839 0.507995 Rb\n0.869120 0.011225 0.769597 Rb\n0.464583 0.844707 0.931583 Rb\n0.630880 0.511225 0.769597 Rb\n0.321255 0.384161 0.492005 Rb\n0.130880 0.988775 0.230403 Rb\n0.640153 0.778595 0.280193 Sn\n0.859847 0.278595 0.280193 Sn\n0.359847 0.221405 0.719807 Sn\n0.140153 0.721405 0.719807 Sn\n0.853333 0.371928 0.397215 P\n0.353333 0.128072 0.602785 P\n0.631197 0.020017 0.326143 P\n0.436827 0.803404 0.113792 P\n0.146667 0.628072 0.602785 P\n0.868803 0.520017 0.326143 P\n0.063173 0.303404 0.113792 P\n0.131197 0.479983 0.673857 P\n0.646667 0.871928 0.397215 P\n0.936827 0.696596 0.886208 P\n0.563173 0.196596 0.886208 P\n0.368803 0.979983 0.673857 P\n0.654157 0.882651 0.490846 Se\n0.907057 0.702683 0.626192 Se\n0.459765 0.674205 0.081329 Se\n0.367687 0.016903 0.765209 Se\n0.108115 0.917372 0.656527 Se\n0.217423 0.423060 0.058036 Se\n0.717423 0.076940 0.941964 Se\n0.632313 0.983097 0.234791 Se\n0.875690 0.775781 0.190803 Se\n0.151976 0.260123 0.214105 Se\n0.379288 0.704377 0.630249 Se\n0.296106 0.117100 0.885976 Se\n0.891885 0.082628 0.343473 Se\n0.540235 0.325795 0.918671 Se\n0.624310 0.275781 0.190803 Se\n0.348024 0.760123 0.214105 Se\n0.124310 0.224219 0.809197 Se\n0.796106 0.382900 0.114024 Se\n0.608115 0.582628 0.343473 Se\n0.400960 0.099567 0.340660 Se\n0.651976 0.239877 0.785895 Se\n0.879288 0.795623 0.369751 Se\n0.592943 0.202683 0.626192 Se\n0.900960 0.400433 0.659340 Se\n0.040235 0.174205 0.081329 Se\n0.203894 0.617100 0.885976 Se\n0.132313 0.516903 0.765209 Se\n0.782577 0.576940 0.941964 Se\n0.845843 0.382651 0.490846 Se\n0.120712 0.204377 0.630249 Se\n0.599040 0.900433 0.659340 Se\n0.391885 0.417372 0.656527 Se\n0.703894 0.882900 0.114024 Se\n0.848024 0.739877 0.785895 Se\n0.867687 0.483097 0.234791 Se\n0.282577 0.923060 0.058036 Se\n0.620712 0.295623 0.369751 Se\n0.092943 0.297317 0.373808 Se\n0.099040 0.599567 0.340660 Se\n0.154157 0.617349 0.509154 Se\n0.375690 0.724219 0.809197 Se\n0.345843 0.117349 0.509154 Se\n0.959765 0.825795 0.918671 Se\n0.407057 0.797317 0.373808 Se\n",
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"elements": [
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],
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"density_atomic": 0.030685417591357504,
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"volume_molar": 19.625415694835212,
"formula_full": "Rb12 Sn4 P12 Se44",
"formula_reduced": "Rb3SnP3Se11",
"formula_anonymous": "AB3C3D11",
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"energy_uncorrected": -282.87843078,
"band_gap": 0.7940000000000003,
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"updated_at": "2021-11-28T01:35:20.574000Z",
"spacegroup": 14
},
{
"id": "mp-571505",
"created_at": "2022-09-04T14:41:27.405963Z",
"structure_string": "Rb4 In6\n1.0\n-3.507010 3.507010 8.074235\n3.507010 -3.507010 8.074235\n3.507010 3.507010 -8.074235\nRb In\n4 6\ndirect\n0.610012 0.610012 0.000000 Rb\n0.389988 0.389988 0.000000 Rb\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.704465 0.000000 0.704465 In\n0.852755 0.852755 0.000000 In\n0.147245 0.147245 0.000000 In\n0.000000 0.704465 0.704465 In\n0.295535 0.000000 0.295535 In\n0.000000 0.295535 0.295535 In\n",
"nsites": 10,
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"elements": [
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"chemical_system": "In-Rb",
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"volume": 397.22391292066135,
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"formula_full": "Rb4 In6",
"formula_reduced": "Rb2In3",
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"energy": -21.72231241,
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"updated_at": "2021-11-28T01:35:23.190000Z",
"spacegroup": 139
},
{
"id": "mp-557905",
"created_at": "2022-09-04T14:41:36.458326Z",
"structure_string": "Cu12 Mo32 Br8 O92\n1.0\n3.993784 0.000000 0.000000\n0.000000 24.097755 0.000000\n0.000000 0.000000 22.138129\nCu Mo Br O\n12 32 8 92\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.970378 0.020040 0.095967 Cu\n0.029622 0.979960 0.595967 Cu\n0.970378 0.479960 0.904033 Cu\n0.029622 0.520040 0.404033 Cu\n0.029622 0.979960 0.904033 Cu\n0.970378 0.020040 0.404033 Cu\n0.029622 0.520040 0.095967 Cu\n0.970378 0.479960 0.595967 Cu\n0.933968 0.824899 0.250000 Mo\n0.066032 0.175101 0.750000 Mo\n0.933968 0.675101 0.750000 Mo\n0.066032 0.324899 0.250000 Mo\n0.086525 0.960443 0.250000 Mo\n0.913475 0.039557 0.750000 Mo\n0.086525 0.539557 0.750000 Mo\n0.913475 0.460443 0.250000 Mo\n0.069896 0.870654 0.105205 Mo\n0.930104 0.129346 0.605205 Mo\n0.069896 0.629346 0.894795 Mo\n0.930104 0.370654 0.394795 Mo\n0.930104 0.129346 0.894795 Mo\n0.069896 0.870654 0.394795 Mo\n0.930104 0.370654 0.105205 Mo\n0.069896 0.629346 0.605205 Mo\n0.074577 0.714469 0.161365 Mo\n0.925423 0.285531 0.661365 Mo\n0.074577 0.785531 0.838635 Mo\n0.925423 0.214469 0.338635 Mo\n0.925423 0.285531 0.838635 Mo\n0.074577 0.714469 0.338635 Mo\n0.925423 0.214469 0.161365 Mo\n0.074577 0.785531 0.661365 Mo\n0.081024 0.084899 0.250000 Mo\n0.918976 0.915101 0.750000 Mo\n0.081024 0.415101 0.750000 Mo\n0.918976 0.584899 0.250000 Mo\n0.933229 0.750000 0.000000 Mo\n0.066771 0.250000 0.500000 Mo\n0.066771 0.250000 0.000000 Mo\n0.933229 0.750000 0.500000 Mo\n0.481320 0.074582 0.063465 Br\n0.518680 0.925418 0.563465 Br\n0.481320 0.425418 0.936535 Br\n0.518680 0.574582 0.436535 Br\n0.518680 0.925418 0.936535 Br\n0.481320 0.074582 0.436535 Br\n0.518680 0.574582 0.063465 Br\n0.481320 0.425418 0.563465 Br\n0.496035 0.825321 0.250000 O\n0.503965 0.174679 0.750000 O\n0.496035 0.674679 0.750000 O\n0.503965 0.325321 0.250000 O\n0.002080 0.799137 0.164265 O\n0.997920 0.200863 0.664265 O\n0.002080 0.700863 0.835735 O\n0.997920 0.299137 0.335735 O\n0.997920 0.200863 0.835735 O\n0.002080 0.799137 0.335735 O\n0.997920 0.299137 0.164265 O\n0.002080 0.700863 0.664265 O\n0.001854 0.741179 0.250000 O\n0.998146 0.258821 0.750000 O\n0.001854 0.758821 0.750000 O\n0.998146 0.241179 0.250000 O\n0.001768 0.892765 0.195268 O\n0.998232 0.107235 0.695268 O\n0.001768 0.607235 0.804732 O\n0.998232 0.392765 0.304732 O\n0.998232 0.107235 0.804732 O\n0.001768 0.892765 0.304732 O\n0.998232 0.392765 0.195268 O\n0.001768 0.607235 0.695268 O\n0.527280 0.957868 0.250000 O\n0.472720 0.042132 0.750000 O\n0.527280 0.542132 0.750000 O\n0.472720 0.457868 0.250000 O\n0.015266 0.022514 0.191214 O\n0.984734 0.977486 0.691214 O\n0.015266 0.477486 0.808786 O\n0.984734 0.522514 0.308786 O\n0.984734 0.977486 0.808786 O\n0.015266 0.022514 0.308786 O\n0.984734 0.522514 0.191214 O\n0.015266 0.477486 0.691214 O\n0.512675 0.867430 0.110748 O\n0.487325 0.132570 0.610748 O\n0.512675 0.632570 0.889252 O\n0.487325 0.367430 0.389252 O\n0.487325 0.132570 0.889252 O\n0.512675 0.867430 0.389252 O\n0.487325 0.367430 0.110748 O\n0.512675 0.632570 0.610748 O\n0.015163 0.940553 0.080406 O\n0.984837 0.059447 0.580406 O\n0.015163 0.559447 0.919594 O\n0.984837 0.440553 0.419594 O\n0.984837 0.059447 0.919594 O\n0.015163 0.940553 0.419594 O\n0.984837 0.440553 0.080406 O\n0.015163 0.559447 0.580406 O\n0.002635 0.824663 0.039259 O\n0.997365 0.175337 0.539259 O\n0.002635 0.675337 0.960741 O\n0.997365 0.324663 0.460741 O\n0.997365 0.175337 0.960741 O\n0.002635 0.824663 0.460741 O\n0.997365 0.324663 0.039259 O\n0.002635 0.675337 0.539259 O\n0.514402 0.717777 0.163933 O\n0.485598 0.282223 0.663933 O\n0.514402 0.782223 0.836067 O\n0.485598 0.217777 0.336067 O\n0.485598 0.282223 0.836067 O\n0.514402 0.717777 0.336067 O\n0.485598 0.217777 0.163933 O\n0.514402 0.782223 0.663933 O\n0.005222 0.642790 0.184835 O\n0.994778 0.357210 0.684835 O\n0.005222 0.857210 0.815165 O\n0.994778 0.142790 0.315165 O\n0.994778 0.357210 0.815165 O\n0.005222 0.642790 0.315165 O\n0.994778 0.142790 0.184835 O\n0.005222 0.857210 0.684835 O\n0.004872 0.712527 0.079978 O\n0.995128 0.287473 0.579978 O\n0.004872 0.787473 0.920022 O\n0.995128 0.212527 0.420022 O\n0.995128 0.287473 0.920022 O\n0.004872 0.712527 0.420022 O\n0.995128 0.212527 0.079978 O\n0.004872 0.787473 0.579978 O\n0.520949 0.089229 0.250000 O\n0.479051 0.910771 0.750000 O\n0.520949 0.410771 0.750000 O\n0.479051 0.589229 0.250000 O\n0.490701 0.750000 0.000000 O\n0.509299 0.250000 0.500000 O\n0.509299 0.250000 0.000000 O\n0.490701 0.750000 0.500000 O\n",
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],
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"density_atomic": 0.06758657221780681,
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"formula_full": "Cu12 Mo32 Br8 O92",
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"energy": -1114.90393581,
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"updated_at": "2021-11-28T01:35:28.823000Z",
"spacegroup": 57
}
]
}