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{
"id": "mp-753652",
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"structure_string": "Na3 Ni2 P2 C2 O14\n1.0\n8.861891 -0.004991 0.069698\n0.150884 5.169338 -0.001036\n0.053721 -0.002759 6.512701\nNa Ni P C O\n3 2 2 2 14\ndirect\n0.255864 0.244612 0.473784 Na\n0.744786 0.753030 0.512379 Na\n0.746491 0.753838 0.985732 Na\n0.342474 0.782948 0.759313 Ni\n0.653402 0.220714 0.250053 Ni\n0.422107 0.718925 0.251950 P\n0.573409 0.280147 0.751682 P\n0.070410 0.710902 0.749284 C\n0.927599 0.284282 0.247509 C\n0.065018 0.321473 0.250752 O\n0.127319 0.938761 0.751805 O\n0.172696 0.526217 0.752178 O\n0.323978 0.785028 0.066633 O\n0.321088 0.789510 0.441336 O\n0.425357 0.134848 0.745096 O\n0.465218 0.424694 0.259792 O\n0.538712 0.579375 0.751744 O\n0.572714 0.866264 0.251105 O\n0.677747 0.212076 0.563529 O\n0.673204 0.207903 0.937286 O\n0.826162 0.474023 0.246271 O\n0.868329 0.056919 0.246058 O\n0.931206 0.672497 0.744886 O\n",
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{
"id": "mp-1210729",
"created_at": "2022-09-04T14:44:17.311772Z",
"structure_string": "Nd4 Cl12 O12\n1.0\n4.610225 0.000000 0.000000\n0.000000 8.947421 0.000000\n0.000000 0.000000 17.404911\nNd Cl O\n4 12 12\ndirect\n0.551743 0.750000 0.027272 Nd\n0.448257 0.250000 0.972728 Nd\n0.051743 0.250000 0.472728 Nd\n0.948257 0.750000 0.527272 Nd\n0.787962 0.040315 0.580604 Cl\n0.212038 0.959685 0.419396 Cl\n0.287962 0.959685 0.919396 Cl\n0.212038 0.540315 0.419396 Cl\n0.712038 0.040315 0.080604 Cl\n0.787962 0.459685 0.580604 Cl\n0.712038 0.459685 0.080604 Cl\n0.287962 0.540315 0.919396 Cl\n0.157154 0.750000 0.668328 Cl\n0.842846 0.250000 0.331672 Cl\n0.657154 0.250000 0.831672 Cl\n0.342846 0.750000 0.168328 Cl\n0.757002 0.682023 0.819290 O\n0.242998 0.317977 0.180710 O\n0.257002 0.317977 0.680710 O\n0.242998 0.182023 0.180710 O\n0.742998 0.682023 0.319290 O\n0.757002 0.817977 0.819290 O\n0.742998 0.817977 0.319290 O\n0.257002 0.182023 0.680710 O\n0.444132 0.750000 0.501144 O\n0.555868 0.250000 0.498856 O\n0.944132 0.250000 0.998856 O\n0.055868 0.750000 0.001144 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cl-Nd-O",
"density": 2.762523160628042,
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"volume": 717.9460341505794,
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"formula_full": "Nd4 Cl12 O12",
"formula_reduced": "Nd(ClO)3",
"formula_anonymous": "AB3C3",
"energy": -128.63136273,
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"updated_at": "2021-11-28T01:36:32.408000Z",
"spacegroup": 62
},
{
"id": "mp-558306",
"created_at": "2022-09-04T14:41:17.886064Z",
"structure_string": "Rb4 Cr4 Cl4 O12\n1.0\n7.764753 0.000000 0.000000\n0.000000 8.256311 0.000000\n0.000000 0.102070 8.285651\nRb Cr Cl O\n4 4 4 12\ndirect\n0.143048 0.365894 0.185073 Rb\n0.356952 0.865894 0.185073 Rb\n0.856952 0.634106 0.814927 Rb\n0.643048 0.134106 0.814927 Rb\n0.874485 0.874162 0.222204 Cr\n0.125515 0.125838 0.777796 Cr\n0.625515 0.374162 0.222204 Cr\n0.374485 0.625838 0.777796 Cr\n0.776250 0.361438 0.445344 Cl\n0.223750 0.638562 0.554656 Cl\n0.723750 0.861438 0.445344 Cl\n0.276250 0.138562 0.554656 Cl\n0.499974 0.531330 0.226181 O\n0.739582 0.887186 0.071665 O\n0.999974 0.968670 0.773819 O\n0.990791 0.711120 0.206629 O\n0.239582 0.612814 0.928335 O\n0.490791 0.788880 0.793371 O\n0.000026 0.031330 0.226181 O\n0.500026 0.468670 0.773819 O\n0.009209 0.288880 0.793371 O\n0.509209 0.211120 0.206629 O\n0.260418 0.112814 0.928335 O\n0.760418 0.387186 0.071665 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 531.1783007455857,
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"formula_full": "Rb4 Cr4 Cl4 O12",
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"formula_anonymous": "ABCD3",
"energy": -152.63985705,
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"updated_at": "2021-11-28T01:35:14.948000Z",
"spacegroup": 14
},
{
"id": "mp-6137",
"created_at": "2022-09-04T14:46:42.425109Z",
"structure_string": "Mg4 P6 S1 N12\n1.0\n-4.171994 4.171994 4.171994\n4.171994 -4.171994 4.171994\n4.171994 4.171994 -4.171994\nMg P S N\n4 6 1 12\ndirect\n0.342393 0.342393 0.342393 Mg\n0.000000 0.657607 0.000000 Mg\n0.657607 0.000000 0.000000 Mg\n0.000000 0.000000 0.657607 Mg\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.500000 0.750000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 S\n0.000000 0.725330 0.439256 N\n0.274670 0.713926 0.274670 N\n0.286074 0.560744 0.560744 N\n0.560744 0.560744 0.286074 N\n0.560744 0.286074 0.560744 N\n0.725330 0.000000 0.439256 N\n0.439256 0.000000 0.725330 N\n0.725330 0.439256 0.000000 N\n0.274670 0.274670 0.713926 N\n0.713926 0.274670 0.274670 N\n0.000000 0.439256 0.725330 N\n0.439256 0.725330 0.000000 N\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.7624356579749194,
"density_atomic": 0.0791838874516529,
"volume": 290.46313259175423,
"volume_molar": 7.605260304600382,
"formula_full": "Mg4 P6 S1 N12",
"formula_reduced": "Mg4P6SN12",
"formula_anonymous": "AB4C6D12",
"energy": -167.32635976,
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"updated_at": "2021-11-28T01:37:46.026000Z",
"spacegroup": 217
},
{
"id": "mp-1201520",
"created_at": "2022-09-04T14:47:27.885033Z",
"structure_string": "Na5 Zr2 Si6 Cl1 O20\n1.0\n7.420419 5.409836 0.000000\n-7.420419 5.409836 0.000000\n0.000000 2.571764 6.149582\nNa Zr Si Cl O\n5 2 6 1 20\ndirect\n0.080460 0.350826 0.444265 Na\n0.350826 0.080460 0.444265 Na\n0.919540 0.649174 0.555735 Na\n0.649174 0.919540 0.555735 Na\n0.000000 0.000000 0.000000 Na\n0.765553 0.234447 0.000000 Zr\n0.234447 0.765553 0.000000 Zr\n0.697833 0.302167 0.500000 Si\n0.302167 0.697833 0.500000 Si\n0.816337 0.600130 0.098581 Si\n0.600130 0.816337 0.098581 Si\n0.183663 0.399870 0.901419 Si\n0.399870 0.183663 0.901419 Si\n0.000000 0.000000 0.500000 Cl\n0.821827 0.484097 0.948138 O\n0.484097 0.821827 0.948138 O\n0.178173 0.515903 0.051862 O\n0.515903 0.178173 0.051862 O\n0.686027 0.686027 0.064091 O\n0.313973 0.313973 0.935909 O\n0.807165 0.289640 0.659228 O\n0.289640 0.807165 0.659228 O\n0.192835 0.710360 0.340772 O\n0.710360 0.192835 0.340772 O\n0.008918 0.260991 0.948812 O\n0.260991 0.008918 0.948812 O\n0.991082 0.739009 0.051188 O\n0.739009 0.991082 0.051188 O\n0.758905 0.495032 0.359588 O\n0.495032 0.758905 0.359588 O\n0.241095 0.504968 0.640412 O\n0.504968 0.241095 0.640412 O\n0.651932 0.651932 0.671276 O\n0.348068 0.348068 0.328724 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 2.762419846857216,
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"volume": 493.7284132909259,
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"formula_full": "Na5 Zr2 Si6 Cl1 O20",
"formula_reduced": "Na5Zr2Si6ClO20",
"formula_anonymous": "AB2C5D6E20",
"energy": -252.05582237,
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"spacegroup": 12
},
{
"id": "mp-1193412",
"created_at": "2022-09-04T14:42:56.319885Z",
"structure_string": "K4 Sn4 P4 S16\n1.0\n12.295838 0.000000 0.000000\n0.000000 6.915895 0.000000\n0.000000 6.589804 8.964636\nK Sn P S\n4 4 4 16\ndirect\n0.399201 0.368464 0.870386 K\n0.899201 0.631536 0.629614 K\n0.600799 0.631536 0.129614 K\n0.100799 0.368464 0.370386 K\n0.129646 0.930822 0.885183 Sn\n0.629646 0.069178 0.614817 Sn\n0.870354 0.069178 0.114817 Sn\n0.370354 0.930822 0.385183 Sn\n0.339830 0.095365 0.630027 P\n0.839830 0.904635 0.869973 P\n0.660170 0.904635 0.369973 P\n0.160170 0.095365 0.130027 P\n0.453806 0.925195 0.800407 S\n0.953806 0.074805 0.699593 S\n0.546194 0.074805 0.199593 S\n0.046194 0.925195 0.300407 S\n0.077768 0.280055 0.928000 S\n0.577768 0.719945 0.572000 S\n0.922232 0.719945 0.072000 S\n0.422232 0.280055 0.428000 S\n0.249732 0.329784 0.644470 S\n0.749732 0.670216 0.855530 S\n0.750268 0.670216 0.355530 S\n0.250268 0.329784 0.144470 S\n0.238353 0.852271 0.643752 S\n0.738353 0.147729 0.856248 S\n0.761647 0.147729 0.356248 S\n0.261647 0.852271 0.143752 S\n",
"nsites": 28,
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"volume": 762.3232821782804,
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},
{
"id": "mp-1020016",
"created_at": "2022-09-04T14:41:02.767781Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n4.913119 2.964242 0.000000\n-4.913119 2.964242 0.000000\n0.000000 0.485657 5.622524\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.990088 0.332176 0.375292 Li\n0.332176 0.990088 0.375292 Li\n0.009912 0.667824 0.624708 Li\n0.667824 0.009912 0.624708 Li\n0.322000 0.678000 0.000000 Ca\n0.678000 0.322000 0.000000 Ca\n0.000000 0.000000 0.000000 Mg\n0.321744 0.321744 0.632972 Si\n0.678256 0.678256 0.367028 Si\n0.622054 0.622054 0.686914 N\n0.377946 0.377946 0.313086 N\n0.033446 0.322592 0.747896 N\n0.322592 0.033446 0.747896 N\n0.966554 0.677408 0.252104 N\n0.677408 0.966554 0.252104 N\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ca-Li-Mg-N-Si",
"density": 2.762368787508372,
"density_atomic": 0.09159230863127646,
"volume": 163.76920970936067,
"volume_molar": 6.5749415534915245,
"formula_full": "Li4 Ca2 Mg1 Si2 N6",
"formula_reduced": "Li4Ca2Mg(SiN3)2",
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"energy": -90.84422744,
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{
"id": "mp-766587",
"created_at": "2022-09-04T14:41:34.848770Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.512588 0.000000 0.000000\n0.000000 9.669120 0.000000\n0.000000 4.545211 8.658724\nLi V P C O\n12 4 4 4 28\ndirect\n0.266190 0.688043 0.889026 Li\n0.233810 0.188043 0.889026 Li\n0.021976 0.519089 0.711281 Li\n0.478024 0.019089 0.711281 Li\n0.751385 0.321395 0.625888 Li\n0.748615 0.821395 0.625888 Li\n0.248615 0.678605 0.374112 Li\n0.251385 0.178605 0.374112 Li\n0.978024 0.480911 0.288719 Li\n0.521976 0.980911 0.288719 Li\n0.733810 0.311957 0.110974 Li\n0.766190 0.811957 0.110974 Li\n0.521937 0.486219 0.751532 V\n0.978063 0.986219 0.751532 V\n0.478063 0.513781 0.248468 V\n0.021937 0.013781 0.248468 V\n0.237961 0.313058 0.591989 P\n0.262039 0.813058 0.591989 P\n0.762039 0.686942 0.408011 P\n0.737961 0.186942 0.408011 P\n0.756304 0.643072 0.946236 C\n0.743696 0.143072 0.946236 C\n0.243696 0.356928 0.053764 C\n0.256304 0.856928 0.053764 C\n0.698655 0.282355 0.926427 O\n0.801345 0.782355 0.926427 O\n0.275480 0.467724 0.912048 O\n0.744703 0.611087 0.833060 O\n0.224520 0.967724 0.912048 O\n0.755297 0.111087 0.833060 O\n0.056708 0.328857 0.685356 O\n0.434544 0.313124 0.682484 O\n0.065456 0.813124 0.682484 O\n0.443292 0.828857 0.685356 O\n0.758141 0.556736 0.578109 O\n0.277064 0.650992 0.592897 O\n0.741859 0.056736 0.578109 O\n0.222936 0.150992 0.592897 O\n0.722936 0.349008 0.407103 O\n0.241859 0.443264 0.421891 O\n0.777064 0.849008 0.407103 O\n0.258141 0.943264 0.421891 O\n0.943292 0.671143 0.314644 O\n0.565456 0.686876 0.317516 O\n0.934544 0.186876 0.317516 O\n0.556708 0.171143 0.314644 O\n0.255297 0.388913 0.166940 O\n0.724520 0.532276 0.087952 O\n0.244703 0.888913 0.166940 O\n0.775480 0.032276 0.087952 O\n0.301345 0.717645 0.073573 O\n0.198655 0.217645 0.073573 O\n",
"nsites": 52,
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"formula_full": "Li12 V4 P4 C4 O28",
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},
{
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{
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{
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]
}