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{
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{
"id": "mp-1227067",
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"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n-1.936422 1.936422 6.028524\n1.936422 -1.936422 6.028524\n1.936422 1.936422 -6.028524\nCa Nd Cr O\n1 1 1 4\ndirect\n0.642190 0.642190 0.000000 Ca\n0.359630 0.359630 0.000000 Nd\n0.004930 0.004930 0.000000 Cr\n0.995810 0.495810 0.500000 O\n0.495810 0.995810 0.500000 O\n0.830104 0.830104 0.000000 O\n0.171525 0.171525 0.000000 O\n",
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{
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{
"id": "mp-1407797",
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"structure_string": "Mg2 Mo3 O8\n1.0\n3.040915 5.372847 0.000000\n-3.040915 5.372847 0.000000\n0.000000 1.851640 4.922815\nMg Mo O\n2 3 8\ndirect\n0.720684 0.720684 0.350648 Mg\n0.279316 0.279316 0.649352 Mg\n0.000000 0.000000 0.500000 Mo\n0.733088 0.266912 0.000000 Mo\n0.266912 0.733088 0.000000 Mo\n0.382778 0.382778 0.925970 O\n0.617222 0.617222 0.074030 O\n0.890637 0.890637 0.929141 O\n0.109363 0.109363 0.070859 O\n0.350533 0.886178 0.587498 O\n0.886178 0.350533 0.587498 O\n0.113822 0.649467 0.412502 O\n0.649467 0.113822 0.412502 O\n",
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"spacegroup": 12
},
{
"id": "mp-19660",
"created_at": "2022-09-04T14:39:45.903521Z",
"structure_string": "Sr16 V16 O56\n1.0\n7.190879 0.000000 0.000000\n0.000000 7.190879 0.000000\n0.000000 0.000000 26.068319\nSr V O\n16 16 56\ndirect\n0.216735 0.086570 0.392106 Sr\n0.086570 0.783265 0.142106 Sr\n0.836313 0.491493 0.402168 Sr\n0.314813 0.936856 0.003977 Sr\n0.724736 0.305800 0.000757 Sr\n0.913430 0.216735 0.642106 Sr\n0.936856 0.685187 0.753977 Sr\n0.163687 0.508507 0.902168 Sr\n0.491493 0.163687 0.152168 Sr\n0.063144 0.314813 0.253977 Sr\n0.275264 0.694200 0.500757 Sr\n0.305800 0.275264 0.750757 Sr\n0.508507 0.836313 0.652168 Sr\n0.685187 0.063144 0.503977 Sr\n0.783265 0.913430 0.892106 Sr\n0.694200 0.724736 0.250757 Sr\n0.433557 0.297790 0.616326 V\n0.826694 0.774091 0.016445 V\n0.173306 0.225909 0.516445 V\n0.231722 0.395094 0.029075 V\n0.297790 0.566443 0.366326 V\n0.225909 0.826694 0.266445 V\n0.695397 0.967528 0.377883 V\n0.768278 0.604906 0.529075 V\n0.967528 0.304603 0.127883 V\n0.774091 0.173306 0.766445 V\n0.032472 0.695397 0.627883 V\n0.304603 0.032472 0.877883 V\n0.702210 0.433557 0.866326 V\n0.566443 0.702210 0.116326 V\n0.604906 0.231722 0.279075 V\n0.395094 0.768278 0.779075 V\n0.695587 0.952962 0.990666 O\n0.795354 0.785575 0.346187 O\n0.047038 0.695587 0.240666 O\n0.311376 0.579948 0.994132 O\n0.249137 0.587681 0.796538 O\n0.399471 0.866078 0.098937 O\n0.133922 0.399471 0.348937 O\n0.378069 0.687521 0.307763 O\n0.886075 0.441001 0.176301 O\n0.275604 0.186451 0.655399 O\n0.204646 0.214425 0.846187 O\n0.587681 0.750863 0.546538 O\n0.113925 0.558999 0.676301 O\n0.525681 0.541475 0.896864 O\n0.116786 0.144065 0.156118 O\n0.533953 0.095380 0.335760 O\n0.636032 0.110521 0.715967 O\n0.907698 0.736106 0.490154 O\n0.558999 0.886075 0.426301 O\n0.363968 0.889479 0.215967 O\n0.441001 0.113925 0.926301 O\n0.688624 0.420052 0.494132 O\n0.474319 0.458525 0.396864 O\n0.621931 0.312479 0.807763 O\n0.984498 0.139119 0.548277 O\n0.736106 0.092302 0.240154 O\n0.855935 0.116786 0.406118 O\n0.866078 0.600529 0.848937 O\n0.785575 0.204646 0.096187 O\n0.214425 0.795354 0.596187 O\n0.092302 0.263894 0.990154 O\n0.541475 0.474319 0.646864 O\n0.304413 0.047038 0.490666 O\n0.186451 0.724396 0.405399 O\n0.883214 0.855935 0.656118 O\n0.144065 0.883214 0.906118 O\n0.889479 0.636032 0.965967 O\n0.724396 0.813549 0.155399 O\n0.139119 0.015502 0.298277 O\n0.312479 0.378069 0.557763 O\n0.600529 0.133922 0.598937 O\n0.750863 0.412319 0.296538 O\n0.458525 0.525681 0.146864 O\n0.420052 0.311376 0.244132 O\n0.412319 0.249137 0.046538 O\n0.813549 0.275604 0.905399 O\n0.904620 0.533953 0.585760 O\n0.579948 0.688624 0.744132 O\n0.110521 0.363968 0.465967 O\n0.015502 0.860881 0.048277 O\n0.860881 0.984498 0.798277 O\n0.466047 0.904620 0.835760 O\n0.687521 0.621931 0.057763 O\n0.952962 0.304413 0.740666 O\n0.095380 0.466047 0.085760 O\n0.263894 0.907698 0.740154 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "O-Sr-V",
"density": 3.834814047195015,
"density_atomic": 0.06528383873376416,
"volume": 1347.9599500708782,
"volume_molar": 9.22455063428341,
"formula_full": "Sr16 V16 O56",
"formula_reduced": "Sr2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -706.0556871300001,
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"updated_at": "2021-11-28T01:34:45.236000Z",
"spacegroup": 76
},
{
"id": "mp-1216073",
"created_at": "2022-09-04T14:39:45.909864Z",
"structure_string": "Y2 Ni1 Ge3\n1.0\n0.000000 0.000000 -4.041494\n-2.093403 -3.626269 0.000000\n-6.080688 3.511080 0.000000\nY Ni Ge\n2 1 3\ndirect\n0.000000 0.999955 0.005123 Y\n0.000000 0.499944 0.498467 Y\n0.500000 0.999975 0.322276 Ni\n0.500000 0.499962 0.837921 Ge\n0.500000 0.500003 0.189839 Ge\n0.500000 0.999960 0.646374 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.350639717894066,
"density_atomic": 0.05049603947108716,
"volume": 118.82119989698317,
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"formula_full": "Y2 Ni1 Ge3",
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"updated_at": "2021-11-28T01:34:28.341000Z",
"spacegroup": 25
},
{
"id": "mp-705636",
"created_at": "2022-09-04T14:39:45.917834Z",
"structure_string": "Li6 Mn20 O40\n1.0\n5.096197 -0.025262 2.957132\n1.691108 4.783176 2.929085\n-0.109477 -0.256954 29.773659\nLi Mn O\n6 20 40\ndirect\n0.134034 0.144471 0.615405 Li\n0.874876 0.857685 0.181951 Li\n0.850023 0.876741 0.379299 Li\n0.863798 0.890201 0.571160 Li\n0.899544 0.890904 0.763730 Li\n0.888181 0.893994 0.964766 Li\n0.139132 0.096956 0.233391 Mn\n0.013987 0.479014 0.105597 Mn\n0.515108 0.480138 0.103886 Mn\n0.504419 0.483986 0.205522 Mn\n0.151682 0.113732 0.424171 Mn\n0.515108 0.985324 0.103886 Mn\n0.508504 0.489372 0.304336 Mn\n0.507935 0.496708 0.399730 Mn\n0.508504 0.980444 0.304336 Mn\n0.501944 0.502934 0.498871 Mn\n0.013671 0.512670 0.692198 Mn\n0.505670 0.516325 0.592336 Mn\n0.501944 0.000766 0.498871 Mn\n0.510470 0.514612 0.691555 Mn\n0.022569 0.522036 0.886672 Mn\n0.510470 0.017144 0.691555 Mn\n0.522323 0.018603 0.887606 Mn\n0.523521 0.512680 0.790224 Mn\n0.522323 0.521046 0.887606 Mn\n0.515563 0.500570 0.996659 Mn\n0.262189 0.230390 0.064511 O\n0.274048 0.243105 0.147948 O\n0.262189 0.684866 0.064511 O\n0.711683 0.242305 0.060741 O\n0.301976 0.238817 0.253043 O\n0.307001 0.714032 0.152987 O\n0.748451 0.275005 0.151965 O\n0.757247 0.714791 0.062634 O\n0.288418 0.244383 0.344563 O\n0.301976 0.693992 0.253043 O\n0.720757 0.246303 0.257327 O\n0.748451 0.716718 0.151965 O\n0.287496 0.252262 0.450234 O\n0.288032 0.730652 0.350133 O\n0.706165 0.742423 0.261798 O\n0.705906 0.280155 0.353231 O\n0.299003 0.255095 0.538161 O\n0.287496 0.709073 0.450234 O\n0.723109 0.260405 0.451216 O\n0.705906 0.747783 0.353231 O\n0.284521 0.747071 0.544268 O\n0.252445 0.286756 0.646101 O\n0.695949 0.291625 0.549904 O\n0.702281 0.754198 0.457865 O\n0.252445 0.730292 0.646101 O\n0.276140 0.284213 0.731087 O\n0.695949 0.762906 0.549904 O\n0.714014 0.283500 0.643797 O\n0.290756 0.284210 0.840434 O\n0.310035 0.745825 0.739663 O\n0.760559 0.299107 0.739840 O\n0.749878 0.744635 0.652170 O\n0.286787 0.290523 0.926433 O\n0.290756 0.722864 0.840434 O\n0.724228 0.285942 0.840778 O\n0.760559 0.741135 0.739840 O\n0.314201 0.763356 0.931818 O\n0.771196 0.309878 0.929901 O\n0.758307 0.755928 0.845967 O\n0.771196 0.769423 0.929901 O\n",
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"volume": 731.1420945925742,
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"formula_full": "Li6 Mn20 O40",
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{
"id": "mp-1073419",
"created_at": "2022-09-04T14:39:45.921112Z",
"structure_string": "Mg2 Si4\n1.0\n3.643447 0.000000 0.000000\n0.000000 4.463113 0.000000\n0.000000 1.197596 6.395484\nMg Si\n2 4\ndirect\n0.250000 0.934975 0.200414 Mg\n0.750000 0.065025 0.799586 Mg\n0.250000 0.339657 0.465256 Si\n0.750000 0.445878 0.130531 Si\n0.250000 0.554122 0.869469 Si\n0.750000 0.660343 0.534744 Si\n",
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"formula_full": "Mg2 Si4",
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{
"id": "mp-1079141",
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"structure_string": "Pr2 Ge4 Ir4\n1.0\n4.288098 0.000000 0.000000\n0.000000 4.288098 0.000000\n0.000000 0.000000 10.221753\nPr Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.253551 Pr\n0.500000 0.000000 0.746449 Pr\n0.000000 0.500000 0.868693 Ge\n0.500000 0.000000 0.131307 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.627796 Ir\n0.500000 0.000000 0.372204 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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{
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"structure_string": "Mg4 Sn2\n1.0\n0.000000 4.174152 4.174152\n4.174152 0.000000 4.174152\n4.174152 4.174152 0.000000\nMg Sn\n4 2\ndirect\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n",
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{
"id": "mp-1209550",
"created_at": "2022-09-04T14:39:45.926485Z",
"structure_string": "Rb8 Li8 Mo8 H8 O32\n1.0\n7.956324 0.000000 0.000000\n0.000000 11.001475 0.000000\n0.000000 0.000000 13.113469\nRb Li Mo H O\n8 8 8 8 32\ndirect\n0.192530 0.799757 0.870406 Rb\n0.807470 0.200243 0.129594 Rb\n0.307470 0.299757 0.129594 Rb\n0.807470 0.700243 0.370406 Rb\n0.692530 0.700243 0.870406 Rb\n0.192530 0.299757 0.629594 Rb\n0.692530 0.200243 0.629594 Rb\n0.307470 0.799757 0.370406 Rb\n0.029418 0.587970 0.685502 Li\n0.970582 0.412030 0.314498 Li\n0.470582 0.087970 0.314498 Li\n0.970582 0.912030 0.185502 Li\n0.529418 0.912030 0.685502 Li\n0.029418 0.087970 0.814498 Li\n0.529418 0.412030 0.814498 Li\n0.470582 0.587970 0.185502 Li\n0.434311 0.623820 0.625936 Mo\n0.565689 0.376180 0.374064 Mo\n0.065689 0.123820 0.374064 Mo\n0.565689 0.876180 0.125936 Mo\n0.934311 0.876180 0.625936 Mo\n0.434311 0.123820 0.874064 Mo\n0.934311 0.376180 0.874064 Mo\n0.065689 0.623820 0.125936 Mo\n0.348839 0.538101 0.901070 H\n0.651161 0.461899 0.098930 H\n0.151161 0.038101 0.098930 H\n0.651161 0.961899 0.401070 H\n0.848839 0.961899 0.901070 H\n0.348839 0.038101 0.598930 H\n0.848839 0.461899 0.598930 H\n0.151161 0.538101 0.401070 H\n0.224441 0.567447 0.603244 O\n0.775559 0.432553 0.396756 O\n0.275559 0.067447 0.396756 O\n0.775559 0.932553 0.103244 O\n0.724441 0.932553 0.603244 O\n0.224441 0.067447 0.896756 O\n0.724441 0.432553 0.896756 O\n0.275559 0.567447 0.103244 O\n0.031699 0.837779 0.508397 O\n0.968301 0.162221 0.491603 O\n0.468301 0.337779 0.491603 O\n0.968301 0.662221 0.008397 O\n0.531699 0.662221 0.508397 O\n0.031699 0.337779 0.991603 O\n0.531699 0.162221 0.991603 O\n0.468301 0.837779 0.008397 O\n0.053906 0.986214 0.697711 O\n0.946094 0.013786 0.302289 O\n0.446094 0.486214 0.302289 O\n0.946094 0.513786 0.197711 O\n0.553906 0.513786 0.697711 O\n0.053906 0.486214 0.802289 O\n0.553906 0.013786 0.802289 O\n0.446094 0.986214 0.197711 O\n0.422850 0.759318 0.704823 O\n0.577150 0.240682 0.295177 O\n0.077150 0.259318 0.295177 O\n0.577150 0.740682 0.204823 O\n0.922850 0.740682 0.704823 O\n0.422850 0.259318 0.795177 O\n0.922850 0.240682 0.795177 O\n0.077150 0.759318 0.204823 O\n",
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"elements": [
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],
"chemical_system": "H-Li-Mo-O-Rb",
"density": 2.932151880491326,
"density_atomic": 0.055756949291240504,
"volume": 1147.8389835445048,
"volume_molar": 10.80069988862552,
"formula_full": "Rb8 Li8 Mo8 H8 O32",
"formula_reduced": "RbLiMoHO4",
"formula_anonymous": "ABCDE4",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.53399815,
"band_gap": 2.6602,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9396198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.964000Z",
"spacegroup": 61
},
{
"id": "mp-20568",
"created_at": "2022-09-04T14:39:45.930498Z",
"structure_string": "La2 Ag2 Ge2\n1.0\n2.302512 -3.988068 0.000000\n2.302512 3.988068 0.000000\n0.000000 0.000000 7.972096\nLa Ag Ge\n2 2 2\ndirect\n0.000000 0.000000 0.243555 La\n0.000000 0.000000 0.743555 La\n0.666667 0.333333 0.507054 Ag\n0.333333 0.666667 0.007054 Ag\n0.666667 0.333333 0.958991 Ge\n0.333333 0.666667 0.458991 Ge\n",
"nsites": 6,
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"elements": [
"La",
"Ag",
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],
"chemical_system": "Ag-Ge-La",
"density": 7.245454263170622,
"density_atomic": 0.0409811628832613,
"volume": 146.40872971544425,
"volume_molar": 14.69489964732,
"formula_full": "La2 Ag2 Ge2",
"formula_reduced": "LaAgGe",
"formula_anonymous": "ABC",
"energy": -28.65959923,
"energy_per_atom": -4.776599871666667,
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"formation_energy": null,
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"energy_uncorrected": -28.65959923,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.07e-05,
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"updated_at": "2021-11-28T01:34:40.582000Z",
"spacegroup": 186
},
{
"id": "mp-977165",
"created_at": "2022-09-04T14:39:59.869024Z",
"structure_string": "Li6 Co2\n1.0\n2.647541 -4.585676 0.000000\n2.647541 4.585676 0.000000\n0.000000 0.000000 4.427599\nLi Co\n6 2\ndirect\n0.173784 0.347567 0.250000 Li\n0.652433 0.826216 0.250000 Li\n0.173784 0.826216 0.250000 Li\n0.826216 0.652433 0.750000 Li\n0.347567 0.173784 0.750000 Li\n0.826216 0.173784 0.750000 Li\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
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"elements": [
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],
"chemical_system": "Co-Li",
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"volume": 107.50887991866428,
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"formula_full": "Li6 Co2",
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"updated_at": "2021-11-28T01:34:45.817000Z",
"spacegroup": 194
}
]
}