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{
"id": "mp-753772",
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"structure_string": "Nd4 O3 F7\n1.0\n5.852168 0.000000 0.000000\n0.000000 5.516089 0.000000\n0.000000 0.112687 5.865771\nNd O F\n4 3 7\ndirect\n0.275044 0.272209 0.751101 Nd\n0.796104 0.760999 0.748102 Nd\n0.796104 0.239001 0.251898 Nd\n0.275044 0.727791 0.248899 Nd\n0.040156 0.500000 0.000000 O\n0.025682 0.000000 0.000000 O\n0.996143 0.500000 0.500000 O\n0.560010 0.500000 0.000000 F\n0.399622 0.683953 0.646220 F\n0.494409 0.000000 0.000000 F\n0.399622 0.316047 0.353780 F\n0.679831 0.825059 0.346753 F\n0.679831 0.174941 0.653247 F\n0.080396 0.000000 0.500000 F\n",
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{
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"structure_string": "Mn5 Sb1 O12\n1.0\n4.536872 2.582710 0.000000\n-4.536872 2.582710 0.000000\n0.000000 0.066800 9.723388\nMn Sb O\n5 1 12\ndirect\n0.166770 0.833230 0.500000 Mn\n0.333726 0.666274 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.666274 0.333726 0.000000 Mn\n0.833230 0.166770 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.338975 0.006881 0.102144 O\n0.993119 0.661025 0.897856 O\n0.501252 0.834391 0.404710 O\n0.165609 0.498748 0.595290 O\n0.832585 0.832585 0.595491 O\n0.664131 0.664131 0.104177 O\n0.335869 0.335869 0.895823 O\n0.167415 0.167415 0.404509 O\n0.834391 0.501252 0.404710 O\n0.498748 0.165609 0.595290 O\n0.006881 0.338975 0.102144 O\n0.661025 0.993119 0.897856 O\n",
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"elements": [
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"density": 4.288187183179169,
"density_atomic": 0.07899374845383339,
"volume": 227.8661331095056,
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"formula_full": "Mn5 Sb1 O12",
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"spacegroup": 12
},
{
"id": "mp-753774",
"created_at": "2022-09-04T14:48:11.833117Z",
"structure_string": "K1 Tm1 O2\n1.0\n6.316339 -1.711849 0.000000\n6.316339 1.711849 0.000000\n5.852395 0.000000 2.928488\nK Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tm\n0.227713 0.227713 0.227713 O\n0.772287 0.772287 0.772287 O\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "K-O-Tm",
"density": 6.2937960310961225,
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"volume": 63.32924764210361,
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"formula_full": "K1 Tm1 O2",
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"formula_anonymous": "ABC2",
"energy": -28.14394454,
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"updated_at": "2021-11-28T01:38:27.387000Z",
"spacegroup": 166
},
{
"id": "mp-753775",
"created_at": "2022-09-04T14:39:35.916834Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n5.699787 0.000000 0.000000\n0.000000 5.719224 0.000000\n0.000000 0.000000 8.186859\nBa Ca I\n1 1 4\ndirect\n0.000000 0.490241 0.500000 Ba\n0.500000 0.002659 0.000000 Ca\n0.500000 0.498745 0.766189 I\n0.000000 0.994190 0.762524 I\n0.500000 0.498745 0.233811 I\n0.000000 0.994190 0.237476 I\n",
"nsites": 6,
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"elements": [
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"density": 4.262271705455383,
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"volume": 266.87816553292953,
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"formula_full": "Ba1 Ca1 I4",
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"spacegroup": 25
},
{
"id": "mp-753776",
"created_at": "2022-09-04T14:41:11.431974Z",
"structure_string": "Li8 Sb2 S8\n1.0\n4.521303 -5.199298 0.000000\n4.521303 5.199298 0.000000\n0.000000 0.000000 8.001817\nLi Sb S\n8 2 8\ndirect\n0.842560 0.157440 0.500000 Li\n0.842560 0.157440 0.000000 Li\n0.417608 0.115204 0.750000 Li\n0.884796 0.582392 0.250000 Li\n0.582392 0.884796 0.250000 Li\n0.115204 0.417608 0.750000 Li\n0.157440 0.842560 0.000000 Li\n0.157440 0.842560 0.500000 Li\n0.646409 0.646409 0.750000 Sb\n0.353591 0.353591 0.250000 Sb\n0.692241 0.249668 0.250000 S\n0.750332 0.307759 0.750000 S\n0.796409 0.796409 0.009150 S\n0.203591 0.203591 0.509150 S\n0.796409 0.796409 0.490850 S\n0.203591 0.203591 0.990850 S\n0.307759 0.750332 0.750000 S\n0.249668 0.692241 0.250000 S\n",
"nsites": 18,
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"elements": [
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"Sb",
"S"
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"chemical_system": "Li-S-Sb",
"density": 2.4522197575006346,
"density_atomic": 0.04784599294164795,
"volume": 376.20705294908294,
"volume_molar": 12.58651015424528,
"formula_full": "Li8 Sb2 S8",
"formula_reduced": "Li4SbS4",
"formula_anonymous": "AB4C4",
"energy": -76.81475727,
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"updated_at": "2021-11-28T01:35:14.746000Z",
"spacegroup": 63
},
{
"id": "mp-753777",
"created_at": "2022-09-04T14:40:10.311660Z",
"structure_string": "Li6 Fe1 Co1 P2 C2 O14\n1.0\n6.415461 0.000000 0.000000\n0.000000 4.986709 0.000000\n0.000000 0.671964 8.370552\nLi Fe Co P C O\n6 1 1 2 2 14\ndirect\n0.500000 0.764355 0.095862 Li\n0.270972 0.247970 0.276227 Li\n0.729028 0.247970 0.276227 Li\n0.771902 0.751399 0.723670 Li\n0.228098 0.751399 0.723670 Li\n0.000000 0.236817 0.903650 Li\n0.500000 0.204169 0.670376 Fe\n0.000000 0.794062 0.334508 Co\n0.500000 0.719106 0.414052 P\n0.000000 0.280034 0.586621 P\n0.000000 0.701880 0.036531 C\n0.500000 0.298650 0.962509 C\n0.000000 0.949395 0.072960 O\n0.500000 0.358751 0.110037 O\n0.000000 0.510277 0.152161 O\n0.312689 0.825398 0.308929 O\n0.687311 0.825398 0.308929 O\n0.000000 0.174419 0.418502 O\n0.500000 0.405443 0.435279 O\n0.000000 0.593951 0.566327 O\n0.500000 0.827829 0.581095 O\n0.188137 0.175150 0.690872 O\n0.811863 0.175150 0.690872 O\n0.500000 0.488310 0.846334 O\n0.000000 0.640909 0.889341 O\n0.500000 0.051804 0.924456 O\n",
"nsites": 26,
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"elements": [
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"P",
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],
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"formula_full": "Li6 Fe1 Co1 P2 C2 O14",
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"spacegroup": 6
},
{
"id": "mp-753778",
"created_at": "2022-09-04T14:40:26.395676Z",
"structure_string": "Li4 Cr2 C4 O12\n1.0\n7.847524 0.000000 0.000000\n0.000000 5.253105 0.000000\n0.000000 3.036251 6.484588\nLi Cr C O\n4 2 4 12\ndirect\n0.928051 0.097243 0.270002 Li\n0.428051 0.902757 0.229998 Li\n0.571949 0.097243 0.770002 Li\n0.071949 0.902757 0.729998 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.271206 0.344646 0.349052 C\n0.771206 0.655354 0.150948 C\n0.228794 0.344646 0.849052 C\n0.728794 0.655354 0.650948 C\n0.126297 0.206364 0.408502 O\n0.894784 0.761426 0.215310 O\n0.394784 0.238574 0.284690 O\n0.626297 0.793636 0.091498 O\n0.284277 0.582260 0.358985 O\n0.784277 0.417740 0.141015 O\n0.215723 0.582260 0.858985 O\n0.715723 0.417740 0.641015 O\n0.373703 0.206364 0.908502 O\n0.605216 0.761426 0.715310 O\n0.105216 0.238574 0.784690 O\n0.873703 0.793636 0.591498 O\n",
"nsites": 22,
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"density": 2.3094990183537236,
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"formula_full": "Li4 Cr2 C4 O12",
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},
{
"id": "mp-753779",
"created_at": "2022-09-04T14:43:54.413444Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n6.149930 -0.001260 0.005818\n-0.002098 10.177840 0.002125\n-0.018842 0.001014 4.873571\nLi Mn P O\n2 4 4 16\ndirect\n0.259949 0.794642 0.748447 Li\n0.741723 0.296337 0.247488 Li\n0.002826 0.514700 0.706283 Mn\n0.494642 0.080048 0.792293 Mn\n0.504479 0.578576 0.210512 Mn\n0.996918 0.013927 0.296004 Mn\n0.006655 0.699886 0.169684 P\n0.502680 0.393589 0.671346 P\n0.497283 0.895511 0.329397 P\n0.993416 0.198944 0.829578 P\n0.997242 0.344955 0.918016 O\n0.019875 0.686219 0.484617 O\n0.186362 0.121388 0.958113 O\n0.210396 0.639424 0.019342 O\n0.294868 0.960975 0.477830 O\n0.307932 0.471426 0.546215 O\n0.499905 0.248843 0.573888 O\n0.517599 0.404318 0.985000 O\n0.483022 0.907545 0.015064 O\n0.499025 0.751488 0.426506 O\n0.691798 0.973759 0.454730 O\n0.705137 0.458052 0.521829 O\n0.789760 0.137126 0.978891 O\n0.813692 0.622528 0.041554 O\n0.981115 0.184961 0.514550 O\n0.001701 0.846685 0.082823 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
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{
"id": "mp-753780",
"created_at": "2022-09-04T14:42:29.560718Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n1.962128 5.055854 0.000000\n-1.962128 5.055854 0.000000\n0.000000 0.418374 9.921154\nLi Mn O F\n2 4 4 6\ndirect\n0.696638 0.696638 0.232687 Li\n0.369656 0.369656 0.070283 Li\n0.634347 0.634347 0.584487 Mn\n0.653498 0.653498 0.933420 Mn\n0.302155 0.302155 0.749754 Mn\n0.363490 0.363490 0.439111 Mn\n0.750236 0.750236 0.754206 O\n0.435712 0.435712 0.609038 O\n0.181011 0.181011 0.906619 O\n0.184170 0.184170 0.590713 O\n0.556834 0.556834 0.104881 F\n0.822611 0.822611 0.441277 F\n0.562244 0.562244 0.386031 F\n0.814442 0.814442 0.065223 F\n0.279907 0.279907 0.266992 F\n0.449224 0.449224 0.868907 F\n",
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{
"id": "mp-753781",
"created_at": "2022-09-04T14:48:23.301796Z",
"structure_string": "Eu1 Hf1 O3\n1.0\n4.134079 0.000000 0.000000\n0.000000 4.134079 0.000000\n0.000000 0.000000 4.134079\nEu Hf O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-753782",
"created_at": "2022-09-04T14:41:04.963330Z",
"structure_string": "Li4 V4 F20\n1.0\n8.745242 0.000000 0.000000\n0.000000 6.322682 0.000000\n0.000000 5.788459 6.729294\nLi V F\n4 4 20\ndirect\n0.896237 0.471900 0.782112 Li\n0.396237 0.528100 0.717888 Li\n0.603763 0.471900 0.282112 Li\n0.103763 0.528100 0.217888 Li\n0.377121 0.886737 0.931481 V\n0.877121 0.113263 0.568519 V\n0.122879 0.886737 0.431481 V\n0.622879 0.113263 0.068519 V\n0.604045 0.885089 0.978874 F\n0.167616 0.858699 0.955634 F\n0.390859 0.712305 0.830234 F\n0.618539 0.428427 0.800489 F\n0.889329 0.767857 0.812723 F\n0.118539 0.571573 0.699511 F\n0.389329 0.232143 0.687277 F\n0.890859 0.287695 0.669766 F\n0.667616 0.141301 0.544366 F\n0.104045 0.114911 0.521126 F\n0.895955 0.885089 0.478874 F\n0.332384 0.858699 0.455634 F\n0.109141 0.712305 0.330234 F\n0.610671 0.767857 0.312723 F\n0.881461 0.428427 0.300489 F\n0.110671 0.232143 0.187277 F\n0.381461 0.571573 0.199511 F\n0.609141 0.287695 0.169766 F\n0.832384 0.141301 0.044366 F\n0.395955 0.114911 0.021126 F\n",
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"energy": -168.06839093,
"energy_per_atom": -6.0024425332142854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.02839093,
"band_gap": 4.2767,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.453000Z",
"spacegroup": 14
},
{
"id": "mp-753783",
"created_at": "2022-09-04T14:39:26.262739Z",
"structure_string": "Li10 In2 O8\n1.0\n4.815043 0.000000 0.000000\n0.000000 6.634320 0.000000\n0.000000 0.000000 6.957392\nLi In O\n10 2 8\ndirect\n0.249257 0.762041 0.806316 Li\n0.249257 0.237959 0.806316 Li\n0.765763 0.500000 0.000000 Li\n0.249257 0.762041 0.193684 Li\n0.249257 0.237959 0.193684 Li\n0.750743 0.737959 0.306316 Li\n0.750743 0.262041 0.306316 Li\n0.234237 0.000000 0.500000 Li\n0.750743 0.262041 0.693684 Li\n0.750743 0.737959 0.693684 Li\n0.771672 0.000000 0.000000 In\n0.228328 0.500000 0.500000 In\n0.008607 0.000000 0.747995 O\n0.535596 0.741741 0.000000 O\n0.535596 0.258259 0.000000 O\n0.008607 0.000000 0.252005 O\n0.991393 0.500000 0.247994 O\n0.464404 0.758259 0.500000 O\n0.464404 0.241741 0.500000 O\n0.991393 0.500000 0.752005 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"In",
"O"
],
"chemical_system": "In-Li-O",
"density": 3.1906253798581634,
"density_atomic": 0.08998848428008545,
"volume": 222.250659737204,
"volume_molar": 6.6921237847015345,
"formula_full": "Li10 In2 O8",
"formula_reduced": "Li5InO4",
"formula_anonymous": "AB4C5",
"energy": -104.45529758,
"energy_per_atom": -5.2227648790000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -98.95929758,
"band_gap": 2.6407000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.136000Z",
"spacegroup": 59
}
]
}