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{
"id": "mp-6521",
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"structure_string": "Li2 La2 Ti2 O8\n1.0\n3.775938 0.000000 0.000000\n0.000000 3.775938 0.000000\n0.000000 0.000000 12.345033\nLi La Ti O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.117098 La\n0.500000 0.000000 0.882902 La\n0.000000 0.500000 0.706027 Ti\n0.500000 0.000000 0.293973 Ti\n0.000000 0.500000 0.925033 O\n0.500000 0.000000 0.074967 O\n0.000000 0.500000 0.560681 O\n0.500000 0.000000 0.439319 O\n0.000000 0.000000 0.745496 O\n0.500000 0.500000 0.745496 O\n0.500000 0.500000 0.254504 O\n0.000000 0.000000 0.254504 O\n",
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{
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"structure_string": "Eu2 N6 O28\n1.0\n-6.452248 0.000000 0.000000\n2.097663 9.438186 0.000000\n-0.438104 -4.571185 -9.394769\nEu N O\n2 6 28\ndirect\n0.793134 0.120847 0.773107 Eu\n0.206866 0.879153 0.226893 Eu\n0.962530 0.227641 0.063759 N\n0.037470 0.772359 0.936241 N\n0.014699 0.285869 0.613189 N\n0.985301 0.714131 0.386811 N\n0.511081 0.809380 0.633426 N\n0.488919 0.190620 0.366574 N\n0.809788 0.105116 0.002043 O\n0.190212 0.894884 0.997957 O\n0.023427 0.307286 0.991660 O\n0.976573 0.692714 0.008340 O\n0.044738 0.263699 0.180312 O\n0.955262 0.736301 0.819688 O\n0.004069 0.352679 0.750059 O\n0.995931 0.647321 0.249941 O\n0.906197 0.142386 0.550496 O\n0.093803 0.857614 0.449504 O\n0.121983 0.353102 0.549586 O\n0.878017 0.646898 0.450414 O\n0.582661 0.869483 0.764213 O\n0.417339 0.130517 0.235787 O\n0.575372 0.898397 0.569497 O\n0.424628 0.101603 0.430503 O\n0.391810 0.680114 0.574967 O\n0.608190 0.319886 0.425033 O\n0.163328 0.040575 0.759746 O\n0.836672 0.959425 0.240254 O\n0.516865 0.359587 0.780130 O\n0.483135 0.640413 0.219870 O\n0.318961 0.108043 0.846543 O\n0.681039 0.891957 0.153457 O\n0.601919 0.436982 0.068576 O\n0.398081 0.563018 0.931424 O\n0.498567 0.502722 0.819619 O\n0.501433 0.497278 0.180381 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Eu2 N6 O28",
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"spacegroup": 2
},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.401774701878982,
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"volume": 174.68117217478147,
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"formula_full": "Cr1 Fe11 Si4",
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{
"id": "mp-1078138",
"created_at": "2022-09-04T14:48:29.395699Z",
"structure_string": "Mg6 V1\n1.0\n0.000000 4.332760 4.332760\n4.332760 0.000000 4.332760\n4.332760 4.332760 0.000000\nMg V\n6 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n",
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"spacegroup": 225
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{
"id": "mp-863686",
"created_at": "2022-09-04T14:48:29.399256Z",
"structure_string": "Pm2 Hg1 Ge1\n1.0\n0.000000 3.733073 3.733073\n3.733073 0.000000 3.733073\n3.733073 3.733073 0.000000\nPm Hg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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],
"chemical_system": "Ge-Hg-Pm",
"density": 8.988876902881174,
"density_atomic": 0.03844417520527687,
"volume": 104.04697144994172,
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"formula_full": "Pm2 Hg1 Ge1",
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{
"id": "mp-27618",
"created_at": "2022-09-04T14:48:29.406632Z",
"structure_string": "Na32 Ga8 O28\n1.0\n11.102867 0.000000 0.000000\n0.000000 8.736759 0.000000\n0.000000 3.073175 9.678465\nNa Ga O\n32 8 28\ndirect\n0.731665 0.498729 0.628025 Na\n0.996024 0.658436 0.018731 Na\n0.496024 0.341564 0.481269 Na\n0.003976 0.341564 0.981269 Na\n0.503976 0.658436 0.518731 Na\n0.524671 0.119987 0.075671 Na\n0.024671 0.880013 0.424329 Na\n0.475329 0.880013 0.924329 Na\n0.760370 0.892594 0.032916 Na\n0.260370 0.107406 0.467084 Na\n0.239630 0.107406 0.967084 Na\n0.739630 0.892594 0.532916 Na\n0.554686 0.744871 0.212134 Na\n0.054686 0.255129 0.287866 Na\n0.445314 0.255129 0.787866 Na\n0.945314 0.744871 0.712134 Na\n0.039217 0.915359 0.142977 Na\n0.539217 0.084641 0.357023 Na\n0.960783 0.084641 0.857023 Na\n0.460783 0.915359 0.642977 Na\n0.529569 0.431203 0.143761 Na\n0.029569 0.568797 0.356239 Na\n0.470431 0.568797 0.856239 Na\n0.970431 0.431203 0.643761 Na\n0.249924 0.714314 0.069932 Na\n0.749924 0.285686 0.430068 Na\n0.750076 0.285686 0.930068 Na\n0.250076 0.714314 0.569932 Na\n0.768335 0.498729 0.128025 Na\n0.268335 0.501271 0.371975 Na\n0.231665 0.501271 0.871975 Na\n0.975329 0.119987 0.575671 Na\n0.714472 0.690696 0.846539 Ga\n0.214472 0.309304 0.653461 Ga\n0.285528 0.309304 0.153461 Ga\n0.785528 0.690696 0.346539 Ga\n0.701479 0.093076 0.726119 Ga\n0.201479 0.906924 0.773881 Ga\n0.298521 0.906924 0.273881 Ga\n0.798521 0.093076 0.226119 Ga\n0.382492 0.325664 0.299303 O\n0.110492 0.895976 0.622431 O\n0.610492 0.104024 0.877569 O\n0.889508 0.104024 0.377569 O\n0.389508 0.895976 0.122431 O\n0.116361 0.328503 0.496925 O\n0.616361 0.671497 0.003075 O\n0.609586 0.106565 0.568051 O\n0.204986 0.104105 0.217045 O\n0.704986 0.895895 0.282955 O\n0.795014 0.895895 0.782955 O\n0.295014 0.104105 0.717045 O\n0.152850 0.455068 0.107164 O\n0.652850 0.544932 0.392836 O\n0.847150 0.544932 0.892836 O\n0.347150 0.455068 0.607164 O\n0.882492 0.674336 0.200697 O\n0.383639 0.328503 0.996925 O\n0.117508 0.325664 0.799303 O\n0.617508 0.674336 0.700697 O\n0.675719 0.247125 0.184255 O\n0.175719 0.752875 0.315745 O\n0.324281 0.752875 0.815745 O\n0.824281 0.247125 0.684255 O\n0.890414 0.106565 0.068051 O\n0.390414 0.893435 0.431949 O\n0.109586 0.893435 0.931949 O\n0.883639 0.671497 0.503075 O\n",
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"volume": 938.8408487430092,
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"formula_full": "Na32 Ga8 O28",
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{
"id": "mp-568816",
"created_at": "2022-09-04T14:48:29.409731Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.963391 0.000000 0.000000\n-0.101828 7.025962 0.000000\n-3.326770 -3.510517 5.474672\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.228756 0.722282 0.468861 K\n0.771244 0.277718 0.531139 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.717841 0.726483 0.071533 C\n0.282159 0.273517 0.928467 C\n0.373194 0.378606 0.662546 C\n0.688891 0.313238 0.994326 C\n0.626806 0.621394 0.337454 C\n0.311109 0.686762 0.005674 C\n0.703130 0.692164 0.546579 N\n0.144380 0.128922 0.880067 N\n0.191969 0.804020 0.007459 N\n0.808031 0.195980 0.992541 N\n0.855620 0.871078 0.119933 N\n0.296870 0.307836 0.453421 N\n",
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],
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"formula_full": "K2 Fe1 Cu1 C6 N6",
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{
"id": "mp-1028017",
"created_at": "2022-09-04T14:48:29.410736Z",
"structure_string": "Mg14 Zn1 Cr1\n1.0\n6.266152 -0.000921 0.000000\n-3.133874 5.428028 0.000000\n0.000000 0.000000 10.167226\nMg Zn Cr\n14 1 1\ndirect\n0.167482 0.333740 0.625000 Mg\n0.167532 0.833765 0.625000 Mg\n0.669091 0.336640 0.125000 Mg\n0.665296 0.332582 0.625000 Mg\n0.669091 0.832450 0.125000 Mg\n0.665296 0.832713 0.625000 Mg\n0.328443 0.164036 0.366076 Mg\n0.328443 0.164036 0.883924 Mg\n0.328443 0.664408 0.366076 Mg\n0.328443 0.664408 0.883924 Mg\n0.836140 0.168071 0.372402 Mg\n0.836140 0.168071 0.877598 Mg\n0.837058 0.668529 0.372924 Mg\n0.837058 0.668529 0.877076 Mg\n0.169264 0.334632 0.125000 Zn\n0.166783 0.833391 0.125000 Cr\n",
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{
"id": "mp-1042551",
"created_at": "2022-09-04T14:48:29.411855Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n3.011159 -0.000066 0.618242\n1.400412 7.730674 0.822216\n0.186392 0.549317 6.745189\nCa Ni O\n2 4 8\ndirect\n0.347886 0.161950 0.150896 Ca\n0.654529 0.816094 0.882150 Ca\n0.640181 0.156209 0.571560 Ni\n0.137042 0.520954 0.212415 Ni\n0.865304 0.457274 0.820474 Ni\n0.362067 0.821966 0.461558 Ni\n0.866429 0.685755 0.588462 O\n0.461984 0.293461 0.790740 O\n0.540375 0.684540 0.242419 O\n0.135777 0.292367 0.444690 O\n0.160761 0.993698 0.692484 O\n0.753582 0.374757 0.125870 O\n0.841732 0.984284 0.340458 O\n0.248661 0.603492 0.907267 O\n",
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{
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"structure_string": "Nd4 B8 Ir8\n1.0\n-4.628785 -4.618748 0.000000\n-4.628785 4.618748 0.000000\n4.628785 0.000000 -7.032009\nNd B Ir\n4 8 8\ndirect\n0.625000 0.875000 0.750000 Nd\n0.125000 0.875000 0.750000 Nd\n0.125000 0.375000 0.250000 Nd\n0.125000 0.875000 0.250000 Nd\n0.392840 0.253450 0.784822 B\n0.391982 0.531373 0.784822 B\n0.746550 0.607160 0.215178 B\n0.857160 0.496550 0.715178 B\n0.468627 0.608018 0.215178 B\n0.858018 0.218627 0.715178 B\n0.503450 0.142840 0.284822 B\n0.781373 0.141982 0.284822 B\n0.181362 0.469247 0.937413 Ir\n0.756050 0.468166 0.937413 Ir\n0.530753 0.818638 0.062587 Ir\n0.068638 0.280753 0.562587 Ir\n0.531834 0.243950 0.062587 Ir\n0.493950 0.281834 0.562587 Ir\n0.719247 0.931362 0.437413 Ir\n0.718166 0.506050 0.437413 Ir\n",
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{
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"structure_string": "Ca2 B16 O30\n1.0\n8.411875 0.000000 0.000000\n0.000000 7.386167 0.000000\n0.000000 3.298301 9.354894\nCa B O\n2 16 30\ndirect\n0.609241 0.913153 0.266344 Ca\n0.109241 0.086847 0.733656 Ca\n0.075057 0.581924 0.478434 B\n0.575057 0.418076 0.521566 B\n0.941560 0.965435 0.021345 B\n0.441560 0.034565 0.978655 B\n0.979965 0.876895 0.281261 B\n0.479965 0.123105 0.718739 B\n0.931115 0.991777 0.484498 B\n0.431115 0.008223 0.515502 B\n0.691863 0.903726 0.645030 B\n0.191863 0.096274 0.354970 B\n0.692218 0.910447 0.906243 B\n0.192218 0.089553 0.093757 B\n0.095718 0.601577 0.732441 B\n0.595718 0.398423 0.267559 B\n0.691819 0.601237 0.856142 B\n0.191819 0.398763 0.143858 B\n0.619783 0.981828 0.756628 O\n0.119783 0.018172 0.243372 O\n0.584202 0.937710 0.523691 O\n0.084202 0.062290 0.476309 O\n0.845279 0.997819 0.600536 O\n0.345279 0.002181 0.399464 O\n0.595109 0.968856 0.004945 O\n0.095109 0.031144 0.995055 O\n0.042791 0.681434 0.340896 O\n0.542791 0.318566 0.659104 O\n0.582844 0.593278 0.211595 O\n0.082844 0.406722 0.788405 O\n0.882032 0.896520 0.156659 O\n0.382032 0.103480 0.843341 O\n0.072142 0.671634 0.583367 O\n0.572142 0.328366 0.416633 O\n0.613166 0.607086 0.462374 O\n0.113166 0.392914 0.537626 O\n0.872630 0.927313 0.379813 O\n0.372630 0.072687 0.620187 O\n0.714231 0.695853 0.712458 O\n0.214231 0.304147 0.287542 O\n0.697324 0.698202 0.952869 O\n0.197324 0.301798 0.047131 O\n0.167242 0.593153 0.095513 O\n0.667242 0.406847 0.904487 O\n0.122489 0.732939 0.796998 O\n0.622489 0.267061 0.203002 O\n0.855183 0.980374 0.900315 O\n0.355183 0.019626 0.099685 O\n",
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{
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"density": 4.9734561905057975,
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"volume": 120.6587585816269,
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"formula_full": "Al2 Fe4 N6",
"formula_reduced": "AlFe2N3",
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}