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{
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"results": [
{
"id": "mp-761094",
"created_at": "2022-09-04T14:41:27.393744Z",
"structure_string": "Li10 Fe1 Co9 O20\n1.0\n5.050632 0.000000 0.000000\n2.481406 7.286134 0.000000\n0.825531 1.466835 9.702268\nLi Fe Co O\n10 1 9 20\ndirect\n0.149009 0.450405 0.751092 Li\n0.850991 0.549595 0.248908 Li\n0.443697 0.351929 0.249121 Li\n0.556303 0.648071 0.750879 Li\n0.755493 0.249074 0.751485 Li\n0.053131 0.148644 0.248989 Li\n0.342426 0.050114 0.751911 Li\n0.657574 0.949886 0.248089 Li\n0.244507 0.750926 0.248515 Li\n0.946869 0.851356 0.751011 Li\n0.500000 0.500000 0.500000 Fe\n0.195939 0.603404 0.000174 Co\n0.804061 0.396596 0.999826 Co\n0.401037 0.200029 0.998965 Co\n0.000000 0.000000 0.000000 Co\n0.598963 0.799971 0.001035 Co\n0.099553 0.300027 0.499332 Co\n0.698373 0.100060 0.500192 Co\n0.301627 0.899940 0.499808 Co\n0.900447 0.699973 0.500668 Co\n0.509224 0.582129 0.110970 O\n0.162780 0.523995 0.380193 O\n0.883032 0.627086 0.887945 O\n0.837220 0.476005 0.619807 O\n0.490776 0.417871 0.889030 O\n0.423837 0.280066 0.613421 O\n0.116968 0.372914 0.112055 O\n0.771072 0.326812 0.386287 O\n0.375529 0.121533 0.381648 O\n0.072676 0.214200 0.887583 O\n0.028569 0.074672 0.616412 O\n0.738966 0.169717 0.112477 O\n0.316061 0.979461 0.111416 O\n0.971431 0.925328 0.383588 O\n0.624471 0.878467 0.618352 O\n0.683939 0.020539 0.888584 O\n0.228928 0.673188 0.613713 O\n0.261034 0.830283 0.887523 O\n0.927324 0.785800 0.112417 O\n0.576163 0.719934 0.386579 O\n",
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"formula_full": "Li10 Fe1 Co9 O20",
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"spacegroup": 2
},
{
"id": "mp-754422",
"created_at": "2022-09-04T14:41:27.395751Z",
"structure_string": "Ba4 Yb8 O16\n1.0\n3.544479 0.000000 0.000000\n0.000000 10.374066 0.000000\n0.000000 0.000000 12.115223\nBa Yb O\n4 8 16\ndirect\n0.250000 0.748447 0.654103 Ba\n0.750000 0.751553 0.154103 Ba\n0.250000 0.248447 0.845897 Ba\n0.750000 0.251553 0.345897 Ba\n0.250000 0.577964 0.391202 Yb\n0.250000 0.578964 0.892372 Yb\n0.750000 0.921036 0.392372 Yb\n0.750000 0.922036 0.891202 Yb\n0.250000 0.077964 0.108798 Yb\n0.250000 0.078964 0.607628 Yb\n0.750000 0.421036 0.107628 Yb\n0.750000 0.422036 0.608798 Yb\n0.750000 0.516206 0.277968 O\n0.250000 0.569923 0.080360 O\n0.750000 0.618469 0.517564 O\n0.750000 0.713332 0.833314 O\n0.250000 0.786668 0.333314 O\n0.250000 0.881531 0.017564 O\n0.750000 0.930077 0.580360 O\n0.250000 0.983794 0.777968 O\n0.750000 0.016206 0.222032 O\n0.250000 0.069923 0.419640 O\n0.750000 0.118469 0.982436 O\n0.750000 0.213332 0.666686 O\n0.250000 0.286668 0.166686 O\n0.250000 0.381531 0.482436 O\n0.750000 0.430077 0.919640 O\n0.250000 0.483794 0.722032 O\n",
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],
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"density_atomic": 0.06285288321542545,
"volume": 445.48473463072884,
"volume_molar": 9.581327779919627,
"formula_full": "Ba4 Yb8 O16",
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"energy": -177.36686963999998,
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"updated_at": "2021-11-28T01:35:20.427000Z",
"spacegroup": 62
},
{
"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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"In"
],
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"density_atomic": 0.025174718023578124,
"volume": 397.22391292066135,
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"formula_full": "Rb4 In6",
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"formula_anonymous": "A2B3",
"energy": -21.72231241,
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"updated_at": "2021-11-28T01:35:23.190000Z",
"spacegroup": 139
},
{
"id": "mp-755974",
"created_at": "2022-09-04T14:41:27.407833Z",
"structure_string": "Na2 Cu1 O2\n1.0\n-1.501081 2.263430 4.979807\n1.501081 -2.263430 4.979807\n1.501081 2.263430 -4.979807\nNa Cu O\n2 1 2\ndirect\n0.188301 0.688301 0.500000 Na\n0.811699 0.311699 0.500000 Na\n0.500000 0.000000 0.500000 Cu\n0.367499 0.367499 0.000000 O\n0.632501 0.632501 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
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"density": 3.472454252575158,
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"volume": 67.67740507432885,
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"formula_full": "Na2 Cu1 O2",
"formula_reduced": "Na2CuO2",
"formula_anonymous": "AB2C2",
"energy": -23.29875277,
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"updated_at": "2021-11-28T01:35:19.227000Z",
"spacegroup": 71
},
{
"id": "mp-607230",
"created_at": "2022-09-04T14:41:27.415691Z",
"structure_string": "Ca12 Ga12 Rh8\n1.0\n5.843927 0.000000 0.000000\n0.000000 8.122493 0.000000\n0.000000 0.000000 14.995966\nCa Ga Rh\n12 12 8\ndirect\n0.114415 0.546197 0.609047 Ca\n0.618344 0.697388 0.750000 Ca\n0.614415 0.953803 0.109047 Ca\n0.385585 0.046197 0.890953 Ca\n0.614415 0.953803 0.390953 Ca\n0.881656 0.197388 0.750000 Ca\n0.381656 0.302612 0.250000 Ca\n0.385585 0.046197 0.609047 Ca\n0.885585 0.453803 0.109047 Ca\n0.114415 0.546197 0.890953 Ca\n0.118344 0.802612 0.250000 Ca\n0.885585 0.453803 0.390953 Ca\n0.081090 0.852639 0.750000 Ga\n0.876807 0.180503 0.960289 Ga\n0.918910 0.147361 0.250000 Ga\n0.581090 0.647361 0.250000 Ga\n0.123193 0.819497 0.460289 Ga\n0.376807 0.319497 0.039711 Ga\n0.623193 0.680503 0.539711 Ga\n0.623193 0.680503 0.960289 Ga\n0.376807 0.319497 0.460289 Ga\n0.123193 0.819497 0.039711 Ga\n0.418910 0.352639 0.750000 Ga\n0.876807 0.180503 0.539711 Ga\n0.895449 0.891430 0.597266 Rh\n0.604551 0.391430 0.902734 Rh\n0.895449 0.891430 0.902734 Rh\n0.395449 0.608570 0.097266 Rh\n0.104551 0.108570 0.402734 Rh\n0.395449 0.608570 0.402734 Rh\n0.604551 0.391430 0.597266 Rh\n0.104551 0.108570 0.097266 Rh\n",
"nsites": 32,
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"elements": [
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"Ga",
"Rh"
],
"chemical_system": "Ca-Ga-Rh",
"density": 4.99422355654112,
"density_atomic": 0.044955352071944364,
"volume": 711.8173593388559,
"volume_molar": 13.395826041719033,
"formula_full": "Ca12 Ga12 Rh8",
"formula_reduced": "Ca3Ga3Rh2",
"formula_anonymous": "A2B3C3",
"energy": -139.78481135,
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"updated_at": "2021-11-28T01:35:20.010000Z",
"spacegroup": 62
},
{
"id": "mp-760968",
"created_at": "2022-09-04T14:41:27.419205Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.733095 0.000000 0.000000\n4.851583 8.478477 0.000000\n-0.046680 -0.219064 -14.225047\nLi V P O\n6 6 16 58\ndirect\n0.684562 0.906960 0.553665 Li\n0.095583 0.329162 0.058144 Li\n0.230075 0.309645 0.562402 Li\n0.902738 0.670125 0.943551 Li\n0.911648 0.224926 0.441035 Li\n0.997643 0.002376 0.007388 Li\n0.563168 0.567354 0.250402 V\n0.441147 0.433194 0.754025 V\n0.002810 0.570572 0.743855 V\n0.001495 0.440571 0.250484 V\n0.432121 0.998423 0.244607 V\n0.560100 0.001574 0.757917 V\n0.216049 0.918050 0.842251 P\n0.089596 0.779956 0.341217 P\n0.683517 0.915020 0.339025 P\n0.331338 0.661802 0.131469 P\n0.338512 0.664020 0.631812 P\n0.694482 0.778564 0.840295 P\n0.769939 0.685248 0.655677 P\n0.089153 0.318879 0.840345 P\n0.910620 0.687972 0.159904 P\n0.229870 0.319897 0.345846 P\n0.304310 0.221768 0.162767 P\n0.665593 0.331881 0.366319 P\n0.674095 0.339543 0.869162 P\n0.311940 0.082549 0.656821 P\n0.906936 0.226066 0.660776 P\n0.782093 0.085463 0.157296 P\n0.240018 0.001370 0.567974 O\n0.261464 0.919034 0.330205 O\n0.978480 0.762635 0.068291 O\n0.081203 0.741729 0.833441 O\n0.379178 0.920009 0.831336 O\n0.327726 0.809511 0.172806 O\n0.523461 0.906543 0.319722 O\n0.813446 0.009537 0.075686 O\n0.652090 0.911608 0.833914 O\n0.184548 0.659142 0.677106 O\n0.096257 0.623390 0.318780 O\n0.482397 0.815641 0.675505 O\n0.322533 0.645741 0.027560 O\n0.332519 0.658847 0.527787 O\n0.481230 0.667742 0.177024 O\n0.086281 0.473554 0.824668 O\n0.183747 0.508678 0.174028 O\n0.657779 0.745708 0.333677 O\n0.793683 0.796971 0.746172 O\n0.760584 0.763993 0.570367 O\n0.794011 0.791348 0.922531 O\n0.537700 0.617260 0.829374 O\n0.338176 0.516113 0.673404 O\n0.738166 0.653469 0.171473 O\n0.380038 0.479095 0.323580 O\n0.081028 0.340793 0.337737 O\n0.005365 0.799722 0.246865 O\n0.001959 0.767406 0.427303 O\n0.997762 0.239722 0.572631 O\n0.912815 0.655774 0.664307 O\n0.618732 0.524784 0.676348 O\n0.261078 0.350054 0.827706 O\n0.656417 0.473424 0.322604 O\n0.459610 0.382627 0.170567 O\n0.196251 0.204482 0.083780 O\n0.235674 0.253272 0.437388 O\n0.211717 0.201988 0.261059 O\n0.341737 0.255531 0.665043 O\n0.818772 0.491891 0.829083 O\n0.910621 0.529739 0.174734 O\n0.521518 0.331348 0.822634 O\n0.671318 0.343725 0.973103 O\n0.669154 0.326130 0.470086 O\n0.526269 0.182272 0.316939 O\n0.897508 0.378832 0.678534 O\n0.819968 0.335678 0.324948 O\n0.344691 0.086816 0.164192 O\n0.202247 0.998206 0.747769 O\n0.194927 0.992828 0.927619 O\n0.472463 0.089088 0.682856 O\n0.675580 0.189797 0.825480 O\n0.617841 0.074419 0.165744 O\n0.916336 0.262834 0.164342 O\n0.021078 0.239125 0.930524 O\n0.995443 0.206387 0.750834 O\n0.739934 0.079534 0.661022 O\n0.756781 0.999710 0.430003 O\n0.801267 0.010959 0.255244 O\n",
"nsites": 86,
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"elements": [
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"P",
"O"
],
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"volume_molar": 8.220059664563939,
"formula_full": "Li6 V6 P16 O58",
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"energy": -656.30310322,
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"spacegroup": 1
},
{
"id": "mp-1094501",
"created_at": "2022-09-04T14:41:27.428188Z",
"structure_string": "Mg2 Ti2\n1.0\n1.494797 5.248210 0.000000\n-1.494797 5.248210 0.000000\n0.000000 2.144639 4.874939\nMg Ti\n2 2\ndirect\n0.623434 0.623434 0.047137 Mg\n0.376566 0.376566 0.952863 Mg\n0.867347 0.867347 0.456956 Ti\n0.132653 0.132653 0.543044 Ti\n",
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{
"id": "mp-1202959",
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"structure_string": "Zn18 S18\n1.0\n-1.937773 -3.356322 0.000000\n1.937773 -3.356322 0.000000\n0.000000 -2.237548 56.504525\nZn S\n18 18\ndirect\n0.999995 0.999995 0.000015 Zn\n0.944432 0.944432 0.166703 Zn\n0.870364 0.870364 0.388907 Zn\n0.814806 0.814806 0.555581 Zn\n0.759251 0.759251 0.722248 Zn\n0.685187 0.685187 0.944439 Zn\n0.629623 0.629623 0.111130 Zn\n0.574066 0.574066 0.277803 Zn\n0.518513 0.518513 0.444462 Zn\n0.444436 0.444436 0.666691 Zn\n0.388878 0.388878 0.833367 Zn\n0.314808 0.314808 0.055577 Zn\n0.259251 0.259251 0.222248 Zn\n0.222212 0.222212 0.333365 Zn\n0.166662 0.166662 0.500013 Zn\n0.129621 0.129621 0.611136 Zn\n0.074061 0.074061 0.777816 Zn\n0.037027 0.037027 0.888918 Zn\n0.986122 0.986122 0.041635 S\n0.930570 0.930570 0.208290 S\n0.856496 0.856496 0.430512 S\n0.800927 0.800927 0.597219 S\n0.745388 0.745388 0.763836 S\n0.671304 0.671304 0.986089 S\n0.615756 0.615756 0.152732 S\n0.560186 0.560186 0.319441 S\n0.504648 0.504648 0.486055 S\n0.430567 0.430567 0.708298 S\n0.375005 0.375005 0.874984 S\n0.300936 0.300936 0.097192 S\n0.245398 0.245398 0.263807 S\n0.208345 0.208345 0.374965 S\n0.152807 0.152807 0.541580 S\n0.115753 0.115753 0.652742 S\n0.060212 0.060212 0.819363 S\n0.023177 0.023177 0.930470 S\n",
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"energy": -134.9640413,
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},
{
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