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{
"id": "mp-1029943",
"created_at": "2022-09-04T14:39:46.801203Z",
"structure_string": "Ca6 Ga2 N6\n1.0\n3.603419 -6.241306 0.000000\n3.603419 6.241306 0.000000\n0.000000 0.000000 5.086543\nCa Ga N\n6 2 6\ndirect\n0.931228 0.648835 0.250000 Ca\n0.717607 0.068772 0.250000 Ca\n0.351165 0.282393 0.250000 Ca\n0.068772 0.351165 0.750000 Ca\n0.282393 0.931228 0.750000 Ca\n0.648835 0.717607 0.750000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.917512 0.611588 0.750000 N\n0.694076 0.082488 0.750000 N\n0.388412 0.305924 0.750000 N\n0.082488 0.388412 0.250000 N\n0.305924 0.917512 0.250000 N\n0.611588 0.694076 0.250000 N\n",
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{
"id": "mp-1233698",
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"structure_string": "Tb4 Mg1 P4 O16\n1.0\n-0.446854 0.303654 6.344829\n8.012613 -0.018496 -2.061803\n0.073487 6.625421 0.331615\nTb Mg P O\n4 1 4 16\ndirect\n0.377033 0.134153 0.724095 Tb\n0.971199 0.745942 0.944397 Tb\n0.588897 0.891748 0.292072 Tb\n0.008007 0.285375 0.017376 Tb\n0.277500 0.495828 0.455763 Mg\n0.934295 0.212318 0.582701 P\n0.426386 0.711707 0.820538 P\n0.084280 0.790626 0.417503 P\n0.563840 0.321855 0.171330 P\n0.003802 0.323775 0.374320 O\n0.605994 0.729646 0.967602 O\n0.974017 0.694469 0.613085 O\n0.386620 0.309071 0.020686 O\n0.047144 0.033375 0.920117 O\n0.495127 0.688402 0.594542 O\n0.911350 0.813863 0.281207 O\n0.469480 0.344310 0.390295 O\n0.756328 0.040026 0.529814 O\n0.210680 0.561208 0.883182 O\n0.267144 0.963482 0.452054 O\n0.780042 0.466296 0.101599 O\n0.781920 0.282675 0.741642 O\n0.357505 0.875928 0.851564 O\n0.227175 0.691465 0.291024 O\n0.629655 0.152458 0.154084 O\n",
"nsites": 25,
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],
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"formula_full": "Tb4 Mg1 P4 O16",
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"energy": -202.62127264,
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"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 1
},
{
"id": "mp-1284090",
"created_at": "2022-09-04T14:39:46.845185Z",
"structure_string": "Na2 Ni10 O12\n1.0\n4.513773 -2.590973 0.043969\n0.014227 5.204483 0.005600\n-1.575537 -0.860374 9.798994\nNa Ni O\n2 10 12\ndirect\n0.423672 0.088348 0.250070 Na\n0.911661 0.576336 0.749934 Na\n0.167079 0.832912 0.500001 Ni\n0.502058 0.498000 0.500031 Ni\n0.331363 0.668491 0.000004 Ni\n0.751799 0.753971 0.251077 Ni\n0.245992 0.248192 0.748920 Ni\n0.664146 0.335884 0.999994 Ni\n0.002165 0.997901 0.999988 Ni\n0.831271 0.168737 0.499963 Ni\n0.088989 0.416632 0.251083 Ni\n0.583288 0.910974 0.748940 Ni\n0.822935 0.487348 0.381751 O\n0.296906 0.977955 0.887654 O\n0.022059 0.703126 0.112342 O\n0.512655 0.177056 0.618251 O\n0.380224 0.404877 0.122450 O\n0.872971 0.891538 0.620737 O\n0.460402 0.771890 0.378186 O\n0.954162 0.257543 0.883798 O\n0.742510 0.045857 0.116194 O\n0.228146 0.539593 0.621795 O\n0.108455 0.127043 0.379275 O\n0.595090 0.619794 0.877563 O\n",
"nsites": 24,
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"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 5.930789712429165,
"density_atomic": 0.10391303490061347,
"volume": 230.96236216134528,
"volume_molar": 5.795366063323829,
"formula_full": "Na2 Ni10 O12",
"formula_reduced": "NaNi5O6",
"formula_anonymous": "AB5C6",
"energy": -149.09156922,
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"spacegroup": 5
},
{
"id": "mp-1017291",
"created_at": "2022-09-04T14:39:46.855935Z",
"structure_string": "Na2 Mg12 Cd2\n1.0\n5.242887 0.000000 0.000000\n0.000000 6.458439 0.000000\n0.000000 0.000000 11.105103\nNa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.332553 Na\n0.000000 0.000000 0.832553 Na\n0.000000 0.251337 0.083171 Mg\n0.000000 0.748663 0.083171 Mg\n0.000000 0.500000 0.834252 Mg\n0.500000 0.252451 0.917068 Mg\n0.500000 0.747549 0.917068 Mg\n0.500000 0.500000 0.666869 Mg\n0.000000 0.751337 0.583171 Mg\n0.000000 0.248663 0.583171 Mg\n0.000000 0.000000 0.334252 Mg\n0.500000 0.752451 0.417068 Mg\n0.500000 0.247549 0.417068 Mg\n0.500000 0.000000 0.166869 Mg\n0.500000 0.500000 0.165848 Cd\n0.500000 0.000000 0.665848 Cd\n",
"nsites": 16,
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"elements": [
"Na",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Na",
"density": 2.483826621360067,
"density_atomic": 0.042549977246742025,
"volume": 376.02840319321416,
"volume_molar": 14.153099836172307,
"formula_full": "Na2 Mg12 Cd2",
"formula_reduced": "NaMg6Cd",
"formula_anonymous": "ABC6",
"energy": -23.46074152,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:33.345000Z",
"spacegroup": 38
},
{
"id": "mp-1208598",
"created_at": "2022-09-04T14:39:46.863520Z",
"structure_string": "Th4 Ge8 O8\n1.0\n-4.728476 4.728476 7.245359\n4.728476 -4.728476 7.245359\n4.728476 4.728476 -7.245359\nTh Ge O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.125000 0.250000 Th\n0.875000 0.625000 0.750000 Th\n0.875000 0.125000 0.250000 Th\n0.665229 0.382404 0.282824 Ge\n0.099580 0.382404 0.717176 Ge\n0.132404 0.349580 0.217176 Ge\n0.650420 0.867596 0.782824 Ge\n0.084771 0.867596 0.217176 Ge\n0.132404 0.915229 0.782824 Ge\n0.617596 0.900420 0.282824 Ge\n0.617596 0.334771 0.717176 Ge\n0.468499 0.268758 0.199741 O\n0.069016 0.268758 0.800259 O\n0.018758 0.319016 0.300259 O\n0.680984 0.981242 0.699741 O\n0.281501 0.981242 0.300259 O\n0.018758 0.718499 0.699741 O\n0.731242 0.930984 0.199741 O\n0.731242 0.531501 0.800259 O\n",
"nsites": 20,
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"elements": [
"Th",
"Ge",
"O"
],
"chemical_system": "Ge-O-Th",
"density": 4.195719478635474,
"density_atomic": 0.03086510203677958,
"volume": 647.9810102739181,
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"formula_full": "Th4 Ge8 O8",
"formula_reduced": "Th(GeO)2",
"formula_anonymous": "AB2C2",
"energy": -131.5990554,
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},
{
"id": "mp-777670",
"created_at": "2022-09-04T14:39:45.033945Z",
"structure_string": "Li4 V3 Cr3 Sn2 O16\n1.0\n5.947515 0.000000 0.000000\n2.965230 5.204300 0.000000\n0.057431 0.005910 9.771357\nLi V Cr Sn O\n4 3 3 2 16\ndirect\n0.672518 0.667487 0.104636 Li\n0.997873 0.998807 0.006799 Li\n0.994725 0.001462 0.505537 Li\n0.336891 0.335225 0.605830 Li\n0.653640 0.173786 0.281403 V\n0.828045 0.828327 0.781772 V\n0.171574 0.659460 0.287257 V\n0.830785 0.339269 0.785853 Cr\n0.339148 0.830786 0.786250 Cr\n0.166827 0.170873 0.286282 Cr\n0.663117 0.667129 0.508145 Sn\n0.330676 0.331895 0.006815 Sn\n0.835078 0.322597 0.400879 O\n0.517699 0.519552 0.663954 O\n0.676980 0.675858 0.891318 O\n0.993194 0.994115 0.692614 O\n0.983746 0.009997 0.193064 O\n0.316508 0.839525 0.401195 O\n0.966927 0.523548 0.661723 O\n0.521955 0.967590 0.662667 O\n0.158774 0.157568 0.900915 O\n0.835402 0.840828 0.399732 O\n0.485427 0.033361 0.162751 O\n0.036955 0.482241 0.161478 O\n0.353729 0.317813 0.394292 O\n0.679331 0.156570 0.899731 O\n0.495005 0.474360 0.158577 O\n0.157770 0.679672 0.900696 O\n",
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"elements": [
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],
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"volume": 302.44941586185575,
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"formula_full": "Li4 V3 Cr3 Sn2 O16",
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},
{
"id": "mp-1030245",
"created_at": "2022-09-04T14:39:45.036394Z",
"structure_string": "Ca54 Re18 N72\n1.0\n8.542230 -14.795576 0.000000\n8.542230 14.795576 0.000000\n0.000000 0.000000 9.391118\nCa Re N\n54 18 72\ndirect\n0.000000 0.000000 0.750584 Ca\n0.000000 0.000000 0.250584 Ca\n0.666667 0.333333 0.812022 Ca\n0.333333 0.666667 0.312022 Ca\n0.333333 0.666667 0.836642 Ca\n0.666667 0.333333 0.336642 Ca\n0.668830 0.691278 0.847564 Ca\n0.308722 0.977552 0.847564 Ca\n0.022448 0.331170 0.847564 Ca\n0.691278 0.668830 0.347564 Ca\n0.977552 0.308722 0.347564 Ca\n0.331170 0.022448 0.347564 Ca\n0.687932 0.031355 0.681574 Ca\n0.968645 0.656578 0.681574 Ca\n0.343422 0.312068 0.681574 Ca\n0.031355 0.687932 0.181574 Ca\n0.656578 0.968645 0.181574 Ca\n0.312068 0.343422 0.181574 Ca\n0.777171 0.866046 0.552344 Ca\n0.133954 0.911125 0.552344 Ca\n0.088875 0.222829 0.552344 Ca\n0.866046 0.777171 0.052344 Ca\n0.911125 0.133954 0.052344 Ca\n0.222829 0.088875 0.052344 Ca\n0.768234 0.918134 0.894343 Ca\n0.081866 0.850100 0.894343 Ca\n0.149900 0.231766 0.894343 Ca\n0.918134 0.768234 0.394343 Ca\n0.850100 0.081866 0.394343 Ca\n0.231766 0.149900 0.394343 Ca\n0.819900 0.256878 0.650969 Ca\n0.743122 0.563020 0.650969 Ca\n0.436980 0.180100 0.650969 Ca\n0.256878 0.819900 0.150969 Ca\n0.563020 0.743122 0.150969 Ca\n0.180100 0.436980 0.150969 Ca\n0.478180 0.595840 0.656506 Ca\n0.404160 0.882340 0.656506 Ca\n0.117660 0.521820 0.656506 Ca\n0.595840 0.478180 0.156506 Ca\n0.882340 0.404160 0.156506 Ca\n0.521820 0.117660 0.156506 Ca\n0.470076 0.893707 0.003090 Ca\n0.106293 0.576369 0.003090 Ca\n0.423631 0.529924 0.003090 Ca\n0.893707 0.470076 0.503090 Ca\n0.576369 0.106293 0.503090 Ca\n0.529924 0.423631 0.503090 Ca\n0.741310 0.186265 0.991859 Ca\n0.813735 0.555045 0.991859 Ca\n0.444955 0.258690 0.991859 Ca\n0.186265 0.741310 0.491859 Ca\n0.555045 0.813735 0.491859 Ca\n0.258690 0.444955 0.491859 Ca\n0.901625 0.130434 0.709500 Re\n0.869566 0.771190 0.709500 Re\n0.228810 0.098375 0.709500 Re\n0.130434 0.901625 0.209500 Re\n0.771190 0.869566 0.209500 Re\n0.098375 0.228810 0.209500 Re\n0.892068 0.445029 0.840642 Re\n0.554971 0.447040 0.840642 Re\n0.552960 0.107932 0.840642 Re\n0.445029 0.892068 0.340642 Re\n0.447040 0.554971 0.340642 Re\n0.107932 0.552960 0.340642 Re\n0.558430 0.792464 0.831940 Re\n0.207536 0.765964 0.831940 Re\n0.234036 0.441570 0.831940 Re\n0.792464 0.558430 0.331940 Re\n0.765964 0.207536 0.331940 Re\n0.441570 0.234036 0.331940 Re\n0.001524 0.136956 0.796624 N\n0.863044 0.864569 0.796624 N\n0.135431 0.998476 0.796624 N\n0.136956 0.001524 0.296624 N\n0.864569 0.863044 0.296624 N\n0.998476 0.135431 0.296624 N\n0.609203 0.878121 0.973600 N\n0.121879 0.731083 0.973600 N\n0.268917 0.390797 0.973600 N\n0.878121 0.609203 0.473600 N\n0.731083 0.121879 0.473600 N\n0.390797 0.268917 0.473600 N\n0.940063 0.213087 0.560399 N\n0.786913 0.726976 0.560399 N\n0.273024 0.059937 0.560399 N\n0.213087 0.940063 0.060399 N\n0.726976 0.786913 0.060399 N\n0.059937 0.273024 0.060399 N\n0.656860 0.164459 0.731684 N\n0.835541 0.492403 0.731684 N\n0.507598 0.343140 0.731684 N\n0.164459 0.656860 0.231684 N\n0.492403 0.835541 0.231684 N\n0.343140 0.507598 0.231684 N\n0.803290 0.340724 0.925687 N\n0.659276 0.462566 0.925687 N\n0.537434 0.196710 0.925687 N\n0.340724 0.803290 0.425687 N\n0.462566 0.659276 0.425687 N\n0.196710 0.537434 0.425687 N\n0.649008 0.813781 0.701999 N\n0.186219 0.835227 0.701999 N\n0.164773 0.350992 0.701999 N\n0.813781 0.649008 0.201999 N\n0.835227 0.186219 0.201999 N\n0.350992 0.164773 0.201999 N\n0.578757 0.050787 0.987242 N\n0.949213 0.527970 0.987242 N\n0.472030 0.421243 0.987242 N\n0.050787 0.578757 0.487242 N\n0.527970 0.949213 0.487242 N\n0.421243 0.472030 0.487242 N\n0.962395 0.416533 0.723513 N\n0.583467 0.545862 0.723513 N\n0.454138 0.037605 0.723513 N\n0.416533 0.962395 0.223513 N\n0.545862 0.583467 0.223513 N\n0.037605 0.454138 0.223513 N\n0.836759 0.160367 0.837575 N\n0.839633 0.676392 0.837575 N\n0.323608 0.163241 0.837575 N\n0.160367 0.836759 0.337575 N\n0.676392 0.839633 0.337575 N\n0.163241 0.323608 0.337575 N\n0.520402 0.678242 0.907755 N\n0.321758 0.842160 0.907755 N\n0.157840 0.479598 0.907755 N\n0.678242 0.520402 0.407755 N\n0.842160 0.321758 0.407755 N\n0.479598 0.157840 0.407755 N\n0.820621 0.014128 0.641443 N\n0.985872 0.806494 0.641443 N\n0.193506 0.179379 0.641443 N\n0.014128 0.820621 0.141443 N\n0.806494 0.985872 0.141443 N\n0.179379 0.193506 0.141443 N\n0.464174 0.797945 0.747482 N\n0.202055 0.666230 0.747482 N\n0.333770 0.535826 0.747482 N\n0.797945 0.464174 0.247482 N\n0.666230 0.202055 0.247482 N\n0.535826 0.333770 0.247482 N\n",
"nsites": 144,
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"elements": [
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"volume": 2373.8344652253927,
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"formula_full": "Ca54 Re18 N72",
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"spacegroup": 159
},
{
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{
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"structure_string": "Li7 Ti12 Fe5 O32\n1.0\n6.022797 -6.032894 0.000000\n6.022797 6.032894 0.000000\n-0.020211 0.000000 8.524640\nLi Ti Fe O\n7 12 5 32\ndirect\n0.498383 0.997605 0.501748 Li\n0.625319 0.875273 0.125013 Li\n0.125013 0.625319 0.875273 Li\n0.997605 0.501748 0.498383 Li\n0.501748 0.498383 0.997605 Li\n0.376004 0.376004 0.376004 Li\n0.875273 0.125013 0.625319 Li\n0.864519 0.877243 0.374843 Ti\n0.123038 0.868141 0.627275 Ti\n0.374843 0.864519 0.877243 Ti\n0.868141 0.627275 0.123038 Ti\n0.621374 0.627570 0.367760 Ti\n0.367760 0.621374 0.627570 Ti\n0.136236 0.383214 0.127004 Ti\n0.877243 0.374843 0.864519 Ti\n0.627570 0.367760 0.621374 Ti\n0.127004 0.136236 0.383214 Ti\n0.383214 0.127004 0.136236 Ti\n0.627275 0.123038 0.868141 Ti\n0.250803 0.751287 0.250527 Fe\n0.749212 0.749212 0.749212 Fe\n0.751287 0.250527 0.250803 Fe\n0.250527 0.250803 0.751287 Fe\n0.999914 0.999914 0.999914 Fe\n0.608528 0.893517 0.874209 O\n0.111572 0.887711 0.388271 O\n0.376188 0.891910 0.105879 O\n0.893517 0.874209 0.608528 O\n0.143957 0.876402 0.856756 O\n0.645733 0.859663 0.376007 O\n0.361662 0.860287 0.639193 O\n0.876402 0.856756 0.143957 O\n0.376007 0.645733 0.859663 O\n0.860287 0.639193 0.361662 O\n0.146715 0.640513 0.622665 O\n0.640513 0.622665 0.146715 O\n0.396056 0.626105 0.390559 O\n0.874209 0.608528 0.893517 O\n0.611787 0.611787 0.611787 O\n0.108288 0.606155 0.127751 O\n0.390559 0.396056 0.626105 O\n0.887711 0.388271 0.111572 O\n0.626105 0.390559 0.396056 O\n0.105879 0.376188 0.891910 O\n0.859663 0.376007 0.645733 O\n0.355161 0.357949 0.123214 O\n0.639193 0.361662 0.860287 O\n0.123214 0.355161 0.357949 O\n0.622665 0.146715 0.640513 O\n0.138352 0.138352 0.138352 O\n0.856756 0.143957 0.876402 O\n0.357949 0.123214 0.355161 O\n0.606155 0.127751 0.108288 O\n0.127751 0.108288 0.606155 O\n0.388271 0.111572 0.887711 O\n0.891910 0.105879 0.376188 O\n",
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}