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{
"id": "mp-1236767",
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"structure_string": "Li1 La2 Fe2 Te2 O12\n1.0\n-2.673741 -4.634891 0.000885\n-5.350151 0.001548 -0.000416\n-0.002086 0.004496 -10.248133\nLi La Fe Te O\n1 2 2 2 12\ndirect\n0.665351 0.665452 0.021423 Li\n0.999819 0.999836 0.490728 La\n0.999289 0.999394 0.006992 La\n0.333367 0.333450 0.755258 Fe\n0.666676 0.666309 0.267105 Fe\n0.666844 0.666884 0.745311 Te\n0.332759 0.332824 0.242110 Te\n0.990923 0.378673 0.645369 O\n0.630700 0.991609 0.645547 O\n0.378386 0.630819 0.645407 O\n0.615093 0.012571 0.132785 O\n0.370134 0.615372 0.132513 O\n0.012837 0.370233 0.132528 O\n0.035829 0.628493 0.351753 O\n0.334867 0.035830 0.352163 O\n0.628379 0.334882 0.351733 O\n0.391924 0.976044 0.862584 O\n0.632463 0.391701 0.862592 O\n0.976859 0.632123 0.862349 O\n",
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{
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"spacegroup": 225
},
{
"id": "mp-1228632",
"created_at": "2022-09-04T14:43:13.018195Z",
"structure_string": "Al3 Cr20 Si9\n1.0\n0.000000 0.000000 4.629396\n-4.569709 4.569709 -2.314698\n-9.163360 -9.163360 0.000000\nAl Cr Si\n3 20 9\ndirect\n0.250000 0.000000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.750000 0.000000 0.000000 Al\n0.928861 0.845583 0.345690 Cr\n0.419694 0.841119 0.842516 Cr\n0.578574 0.158881 0.157484 Cr\n0.083278 0.154417 0.654310 Cr\n0.159205 0.318254 0.078693 Cr\n0.650429 0.311513 0.577173 Cr\n0.338916 0.688487 0.422827 Cr\n0.840951 0.681746 0.921307 Cr\n0.340795 0.681746 0.078693 Cr\n0.849571 0.688487 0.577173 Cr\n0.161084 0.311513 0.422827 Cr\n0.659049 0.318254 0.921307 Cr\n0.571139 0.154417 0.345690 Cr\n0.080306 0.158881 0.842516 Cr\n0.921426 0.841119 0.157484 Cr\n0.416722 0.845583 0.654310 Cr\n0.497368 0.500089 0.251257 Cr\n0.997280 0.499911 0.748743 Cr\n0.002632 0.499911 0.251257 Cr\n0.502720 0.500089 0.748743 Cr\n0.250000 0.000000 0.500000 Si\n0.750000 0.500000 0.084545 Si\n0.250000 0.500000 0.583564 Si\n0.750000 0.500000 0.416436 Si\n0.250000 0.500000 0.915455 Si\n0.419834 0.834646 0.249992 Si\n0.914811 0.834646 0.750008 Si\n0.080166 0.165354 0.249992 Si\n0.585189 0.165354 0.750008 Si\n",
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"formula_full": "Al3 Cr20 Si9",
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{
"id": "mp-17546",
"created_at": "2022-09-04T14:43:13.034214Z",
"structure_string": "Cs8 Ru4 O16\n1.0\n6.617901 0.000000 0.000000\n0.000000 8.664164 0.000000\n0.000000 0.000000 11.760950\nCs Ru O\n8 4 16\ndirect\n0.250000 0.668830 0.580725 Cs\n0.750000 0.331170 0.419275 Cs\n0.250000 0.168830 0.919275 Cs\n0.750000 0.831170 0.080725 Cs\n0.750000 0.006911 0.704151 Cs\n0.250000 0.993089 0.295849 Cs\n0.750000 0.506911 0.795849 Cs\n0.250000 0.493089 0.204151 Cs\n0.750000 0.276198 0.079061 Ru\n0.250000 0.723802 0.920939 Ru\n0.750000 0.776198 0.420939 Ru\n0.250000 0.223802 0.579061 Ru\n0.973102 0.702486 0.351914 O\n0.473102 0.297514 0.648086 O\n0.526898 0.202486 0.148086 O\n0.026898 0.797514 0.851914 O\n0.026898 0.297514 0.648086 O\n0.526898 0.702486 0.351914 O\n0.473102 0.797514 0.851914 O\n0.973102 0.202486 0.148086 O\n0.250000 0.017189 0.579522 O\n0.750000 0.982811 0.420478 O\n0.250000 0.517189 0.920478 O\n0.750000 0.482811 0.079522 O\n0.750000 0.202867 0.934933 O\n0.250000 0.797133 0.065067 O\n0.750000 0.702867 0.565067 O\n0.250000 0.297133 0.434933 O\n",
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"volume": 674.3561677438444,
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"formula_full": "Cs8 Ru4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "mp-1211087",
"created_at": "2022-09-04T14:43:13.060154Z",
"structure_string": "Li2 Cd2 Fe2 F12\n1.0\n-2.610018 -4.520684 0.000000\n-2.610018 4.520684 0.000000\n0.000000 0.000000 -9.704108\nLi Cd Fe F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.985914 0.346468 0.861389 F\n0.014086 0.653532 0.138611 F\n0.360554 0.014086 0.861389 F\n0.360554 0.346468 0.638611 F\n0.639446 0.985914 0.138611 F\n0.639446 0.653532 0.361389 F\n0.653532 0.639446 0.861389 F\n0.653532 0.014086 0.638611 F\n0.346468 0.360554 0.138611 F\n0.346468 0.985914 0.361389 F\n0.985914 0.639446 0.638611 F\n0.014086 0.360554 0.361389 F\n",
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"formula_full": "Li2 Cd2 Fe2 F12",
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{
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"structure_string": "Ba2 Ca1 Ir1 O6\n1.0\n0.000000 4.233442 4.233442\n4.233442 0.000000 4.233442\n4.233442 4.233442 0.000000\nBa Ca Ir O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ir\n0.730784 0.269216 0.730784 O\n0.269216 0.269216 0.730784 O\n0.730784 0.730784 0.269216 O\n0.730784 0.269216 0.269216 O\n0.269216 0.730784 0.269216 O\n0.269216 0.730784 0.730784 O\n",
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{
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"structure_string": "La2 Ga7 Co1\n1.0\n4.290217 0.000000 0.000000\n0.000000 4.290217 0.000000\n0.000000 0.000000 10.670227\nLa Ga Co\n2 7 1\ndirect\n0.500000 0.000000 0.756812 La\n0.000000 0.500000 0.243188 La\n0.000000 0.500000 0.879910 Ga\n0.500000 0.000000 0.359109 Ga\n0.500000 0.000000 0.120090 Ga\n0.000000 0.500000 0.640891 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Co\n",
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{
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{
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"structure_string": "Ba2 Na2 Mg12\n1.0\n5.386150 0.000000 0.000000\n0.000000 6.681113 0.000000\n0.000000 0.000000 12.869929\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.177702 Ba\n0.500000 0.000000 0.677702 Ba\n0.500000 0.000000 0.168715 Na\n0.500000 0.500000 0.668715 Na\n0.500000 0.253383 0.424446 Mg\n0.500000 0.746617 0.424446 Mg\n0.000000 0.758214 0.061530 Mg\n0.000000 0.241786 0.061530 Mg\n0.000000 0.000000 0.332447 Mg\n0.000000 0.500000 0.349180 Mg\n0.500000 0.753383 0.924446 Mg\n0.500000 0.246617 0.924446 Mg\n0.000000 0.258214 0.561530 Mg\n0.000000 0.741786 0.561530 Mg\n0.000000 0.500000 0.832447 Mg\n0.000000 0.000000 0.849180 Mg\n",
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{
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"structure_string": "Na5 Ca7 Zr2 Ti1 Mn1 Si8 O32 F4\n1.0\n7.274911 0.000000 0.000000\n-1.843364 9.994619 0.000000\n-0.017438 -4.391231 10.695085\nNa Ca Zr Ti Mn Si O F\n5 7 2 1 1 8 32 4\ndirect\n0.408830 0.642715 0.710220 Na\n0.591170 0.357285 0.289780 Na\n0.754279 0.003745 0.746092 Na\n0.245721 0.996255 0.253908 Na\n0.500000 0.000000 0.500000 Na\n0.412316 0.633538 0.210314 Ca\n0.587684 0.366462 0.789686 Ca\n0.230219 0.993683 0.741949 Ca\n0.769781 0.006317 0.258051 Ca\n0.910981 0.639435 0.216200 Ca\n0.089019 0.360565 0.783800 Ca\n0.500000 0.000000 0.000000 Ca\n0.914095 0.651764 0.724097 Zr\n0.085905 0.348236 0.275903 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.653255 0.717621 0.986532 Si\n0.346745 0.282379 0.013468 Si\n0.204833 0.721959 0.989419 Si\n0.795167 0.278041 0.010581 Si\n0.206880 0.707630 0.490754 Si\n0.793120 0.292370 0.509246 Si\n0.654023 0.707512 0.487638 Si\n0.345977 0.292488 0.512362 Si\n0.141736 0.591261 0.347642 O\n0.858264 0.408739 0.652358 O\n0.661134 0.607929 0.342218 O\n0.338866 0.392071 0.657782 O\n0.123034 0.659870 0.603303 O\n0.876966 0.340130 0.396697 O\n0.695799 0.620864 0.844638 O\n0.304201 0.379136 0.155362 O\n0.777017 0.873091 0.523196 O\n0.222983 0.126909 0.476804 O\n0.710297 0.649652 0.595104 O\n0.289703 0.350348 0.404896 O\n0.169735 0.870468 0.518640 O\n0.830265 0.129532 0.481360 O\n0.171735 0.890786 0.035678 O\n0.828265 0.109214 0.964322 O\n0.974182 0.871205 0.824648 O\n0.025818 0.128795 0.175352 O\n0.163115 0.656841 0.096167 O\n0.836885 0.343159 0.903833 O\n0.664614 0.645452 0.088429 O\n0.335386 0.354548 0.911571 O\n0.437921 0.750620 0.975204 O\n0.562079 0.249380 0.024796 O\n0.110039 0.621016 0.848561 O\n0.889961 0.378984 0.151439 O\n0.776441 0.885896 0.037413 O\n0.223559 0.114104 0.962587 O\n0.963039 0.891540 0.323641 O\n0.036961 0.108460 0.676359 O\n0.436728 0.734851 0.508914 O\n0.563272 0.265149 0.491086 O\n0.488656 0.879421 0.291541 F\n0.511344 0.120579 0.708459 F\n0.460682 0.894565 0.793309 F\n0.539318 0.105435 0.206691 F\n",
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"elements": [
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],
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"density": 3.1889588076110518,
"density_atomic": 0.07715660006216331,
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"volume_molar": 7.8050882946476365,
"formula_full": "Na5 Ca7 Zr2 Ti1 Mn1 Si8 O32 F4",
"formula_reduced": "Na5Ca7Zr2TiMnSi8(O8F)4",
"formula_anonymous": "ABC2D4E5F7G8H32",
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"energy_uncorrected": -434.23117575,
"band_gap": 0.179,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.091000Z",
"spacegroup": 2
},
{
"id": "mp-1204851",
"created_at": "2022-09-04T14:43:14.140696Z",
"structure_string": "K8 H4 S8 N4 O28\n1.0\n10.239522 0.000000 0.000000\n0.000000 7.599972 0.000000\n0.000000 3.673757 10.515230\nK H S N O\n8 4 8 4 28\ndirect\n0.406284 0.346698 0.188335 K\n0.906284 0.653302 0.311665 K\n0.593716 0.653302 0.811665 K\n0.093716 0.346698 0.688335 K\n0.247311 0.954773 0.015566 K\n0.747311 0.045227 0.484434 K\n0.752689 0.045227 0.984434 K\n0.252689 0.954773 0.515566 K\n0.551855 0.640118 0.419812 H\n0.051855 0.359882 0.080188 H\n0.448145 0.359882 0.580188 H\n0.948145 0.640118 0.919812 H\n0.253559 0.555625 0.375239 S\n0.753559 0.444375 0.124761 S\n0.746441 0.444375 0.624761 S\n0.246441 0.555625 0.875239 S\n0.542658 0.912195 0.265069 S\n0.042658 0.087805 0.234931 S\n0.457342 0.087805 0.734931 S\n0.957342 0.912195 0.765069 S\n0.488842 0.686408 0.343106 N\n0.988842 0.313592 0.156894 N\n0.511158 0.313592 0.656894 N\n0.011158 0.686408 0.843106 N\n0.363906 0.700320 0.402626 O\n0.863906 0.299680 0.097374 O\n0.636094 0.299680 0.597374 O\n0.136094 0.700320 0.902626 O\n0.307369 0.367665 0.433243 O\n0.807369 0.632335 0.066757 O\n0.692631 0.632335 0.566757 O\n0.192631 0.367665 0.933243 O\n0.237200 0.609997 0.238131 O\n0.737200 0.390003 0.261869 O\n0.762800 0.390003 0.761869 O\n0.262800 0.609997 0.738131 O\n0.143869 0.599178 0.444766 O\n0.643869 0.400822 0.055234 O\n0.856131 0.400822 0.555234 O\n0.356131 0.599178 0.944766 O\n0.518295 0.019896 0.350871 O\n0.018295 0.980104 0.149129 O\n0.481705 0.980104 0.649129 O\n0.981705 0.019896 0.850871 O\n0.469518 0.980616 0.146403 O\n0.969518 0.019384 0.353597 O\n0.530482 0.019384 0.853597 O\n0.030482 0.980616 0.646403 O\n0.681156 0.877361 0.248907 O\n0.181156 0.122639 0.251093 O\n0.318844 0.122639 0.751093 O\n0.818844 0.877361 0.748907 O\n",
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],
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"updated_at": "2021-11-28T01:36:08.203000Z",
"spacegroup": 14
}
]
}