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{
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"results": [
{
"id": "mp-1173634",
"created_at": "2022-09-04T14:43:20.177014Z",
"structure_string": "Pr10 Ni5 O22\n1.0\n3.738737 -0.000904 -1.308695\n-0.396765 3.756699 -1.288976\n1.568959 1.559679 34.656915\nPr Ni O\n10 5 22\ndirect\n0.419317 0.466674 0.955093 Pr\n0.328884 0.309623 0.744088 Pr\n0.642853 0.606054 0.855177 Pr\n0.358603 0.318709 0.542304 Pr\n0.671857 0.662332 0.652483 Pr\n0.417343 0.356151 0.342553 Pr\n0.658647 0.654612 0.447686 Pr\n0.410037 0.349663 0.150438 Pr\n0.673569 0.595909 0.254352 Pr\n0.657129 0.652351 0.062504 Pr\n0.968212 0.959013 0.793489 Ni\n0.013326 0.017753 0.601800 Ni\n0.033983 0.962244 0.393555 Ni\n0.069968 0.968038 0.201791 Ni\n0.037771 0.041903 0.005230 Ni\n0.020841 0.494503 0.808502 O\n0.047900 0.527480 0.606667 O\n0.462232 0.929021 0.790786 O\n0.036730 0.466381 0.395900 O\n0.195237 0.029921 0.468893 O\n0.872839 0.776912 0.940386 O\n0.929361 0.172223 0.884413 O\n0.552182 0.180494 0.886215 O\n0.496559 0.976163 0.594179 O\n0.043827 0.471030 0.203145 O\n0.078040 0.204371 0.671853 O\n0.792084 0.920967 0.728148 O\n0.540440 0.997892 0.396272 O\n0.038235 0.570023 0.016202 O\n0.782290 0.533110 0.514756 O\n0.845051 0.919857 0.532452 O\n0.579077 0.977226 0.205360 O\n0.285164 0.123169 0.272329 O\n0.889633 0.731213 0.327157 O\n0.528146 0.067037 0.002417 O\n0.999116 0.816211 0.134094 O\n0.395514 0.205767 0.082132 O\n",
"nsites": 37,
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"elements": [
"Pr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr",
"density": 6.785308755554074,
"density_atomic": 0.07358845592516892,
"volume": 502.79625431500807,
"volume_molar": 8.183540046177663,
"formula_full": "Pr10 Ni5 O22",
"formula_reduced": "Pr10Ni5O22",
"formula_anonymous": "A5B10C22",
"energy": -276.16292898,
"energy_per_atom": -7.463862945405405,
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"band_gap": 0.4491000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.165000Z",
"spacegroup": 1
},
{
"id": "mp-1372141",
"created_at": "2022-09-04T14:44:23.222302Z",
"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n7.805654 0.000000 0.000000\n0.000000 5.502922 0.000000\n0.000000 0.017959 5.650962\nCa Fe Sb O\n4 2 2 12\ndirect\n0.750000 0.480926 0.564650 Ca\n0.250000 0.519074 0.435350 Ca\n0.750000 0.999139 0.041222 Ca\n0.250000 0.000861 0.958778 Ca\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.451385 0.706673 0.696739 O\n0.049822 0.807165 0.208939 O\n0.951385 0.293327 0.303261 O\n0.549822 0.192835 0.791061 O\n0.450178 0.807165 0.208939 O\n0.950178 0.192835 0.791061 O\n0.250000 0.103841 0.535186 O\n0.048615 0.706673 0.696739 O\n0.750000 0.582059 0.970828 O\n0.548615 0.293327 0.303261 O\n0.750000 0.896159 0.464814 O\n0.250000 0.417941 0.029172 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Sb",
"O"
],
"chemical_system": "Ca-Fe-O-Sb",
"density": 4.840158526758961,
"density_atomic": 0.08239577732912344,
"volume": 242.73088559030856,
"volume_molar": 7.30879779912147,
"formula_full": "Ca4 Fe2 Sb2 O12",
"formula_reduced": "Ca2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -142.97124796,
"energy_per_atom": -7.148562398,
"energy_above_hull": null,
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"energy_uncorrected": -130.21524796,
"band_gap": 1.4953,
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"is_magnetic": true,
"total_magnetization": 9.9991912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.188000Z",
"spacegroup": 11
},
{
"id": "mp-1233855",
"created_at": "2022-09-04T14:45:37.687840Z",
"structure_string": "Mg1 Mn2 P2 H4 O10\n1.0\n5.095027 -0.244351 -1.466736\n-0.971808 5.279515 -1.298119\n-0.110458 0.122833 7.820840\nMg Mn P H O\n1 2 2 4 10\ndirect\n0.091057 0.351563 0.879884 Mg\n0.984465 0.448435 0.459230 Mn\n0.512848 0.014504 0.004800 Mn\n0.413529 0.581444 0.243832 P\n0.605829 0.463155 0.771758 P\n0.865724 0.908793 0.286126 H\n0.063087 0.094365 0.211446 H\n0.048135 0.935476 0.650338 H\n0.907141 0.865661 0.803193 H\n0.313418 0.699430 0.076877 O\n0.279265 0.650661 0.389541 O\n0.715830 0.332604 0.928371 O\n0.768554 0.387742 0.640552 O\n0.726331 0.666746 0.331439 O\n0.319738 0.285009 0.141889 O\n0.294926 0.373934 0.689303 O\n0.682495 0.758838 0.847376 O\n0.079861 0.966100 0.783455 O\n0.902767 0.078040 0.253445 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P",
"density": 2.8667680921970504,
"density_atomic": 0.09107692766369525,
"volume": 208.61485435870395,
"volume_molar": 6.612147460921131,
"formula_full": "Mg1 Mn2 P2 H4 O10",
"formula_reduced": "MgMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -135.99793281,
"energy_per_atom": -7.157785937368422,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -125.79193281,
"band_gap": 3.2076,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9991915,
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"updated_at": "2021-11-28T01:37:02.484000Z",
"spacegroup": 1
},
{
"id": "mp-757719",
"created_at": "2022-09-04T14:47:44.032209Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n2.833878 7.208021 0.000000\n-2.833878 7.208021 0.000000\n0.000000 3.644191 7.131747\nLi Mn P O\n4 2 4 14\ndirect\n0.925882 0.620916 0.807391 Li\n0.379084 0.074118 0.692609 Li\n0.620916 0.925882 0.307391 Li\n0.074118 0.379084 0.192609 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.523716 0.247475 0.857511 P\n0.247475 0.523716 0.357511 P\n0.752525 0.476284 0.642489 P\n0.476284 0.752525 0.142489 P\n0.692979 0.061051 0.717993 O\n0.248252 0.364276 0.913502 O\n0.118037 0.652668 0.526872 O\n0.061051 0.692979 0.217993 O\n0.364276 0.248252 0.413502 O\n0.652668 0.118037 0.026872 O\n0.347332 0.881963 0.973128 O\n0.635724 0.751748 0.586498 O\n0.938949 0.307021 0.782007 O\n0.881963 0.347332 0.473128 O\n0.751748 0.635724 0.086498 O\n0.307021 0.938949 0.282007 O\n0.509493 0.490507 0.750000 O\n0.490507 0.509493 0.250000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.767190973055243,
"density_atomic": 0.08237361488569013,
"volume": 291.35543017390705,
"volume_molar": 7.310764215406748,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -179.43875081000002,
"energy_per_atom": -7.476614617083334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -166.48475081,
"band_gap": 2.5407,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.532000Z",
"spacegroup": 15
},
{
"id": "mp-1100732",
"created_at": "2022-09-04T14:39:07.740949Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124232656019035,
"density_atomic": 0.10992712260739144,
"volume": 291.10195228423396,
"volume_molar": 5.478302913020189,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.57953998,
"energy_per_atom": -6.486860624375,
"energy_above_hull": null,
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"energy_uncorrected": -185.06153998,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9991956,
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"updated_at": "2021-11-28T01:34:32.335000Z",
"spacegroup": 10
},
{
"id": "mp-18481",
"created_at": "2022-09-04T14:41:59.292378Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.156130 -8.930680 0.000000\n5.156130 8.930680 0.000000\n0.000000 0.000000 8.059139\nK Mn Se\n12 2 8\ndirect\n0.146453 0.853547 0.542261 K\n0.292906 0.146453 0.042261 K\n0.853547 0.707094 0.042261 K\n0.146453 0.292906 0.542261 K\n0.707094 0.853547 0.542261 K\n0.853547 0.146453 0.042261 K\n0.529052 0.470948 0.367143 K\n0.058104 0.529052 0.867143 K\n0.470948 0.941896 0.867143 K\n0.529052 0.058104 0.367143 K\n0.941896 0.470948 0.367143 K\n0.470948 0.529052 0.867143 K\n0.333333 0.666667 0.252724 Mn\n0.666667 0.333333 0.752724 Mn\n0.333333 0.666667 0.573597 Se\n0.666667 0.333333 0.073597 Se\n0.195574 0.804426 0.152722 Se\n0.391148 0.195574 0.652722 Se\n0.804426 0.608852 0.652722 Se\n0.195574 0.391148 0.152722 Se\n0.608852 0.804426 0.152722 Se\n0.804426 0.195574 0.652722 Se\n",
"nsites": 22,
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"elements": [
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"Mn",
"Se"
],
"chemical_system": "K-Mn-Se",
"density": 2.7087655247928266,
"density_atomic": 0.029641191150402847,
"volume": 742.2103885221563,
"volume_molar": 20.316797423703246,
"formula_full": "K12 Mn2 Se8",
"formula_reduced": "K6MnSe4",
"formula_anonymous": "AB4C6",
"energy": -86.36090134999999,
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"updated_at": "2021-11-28T01:35:40.060000Z",
"spacegroup": 186
},
{
"id": "mp-26636",
"created_at": "2022-09-04T14:46:20.038659Z",
"structure_string": "V4 P6 O20\n1.0\n8.465409 0.000000 0.000000\n0.000000 4.802408 0.000000\n0.000000 1.317065 8.948730\nV P O\n4 6 20\ndirect\n0.922585 0.961104 0.332746 V\n0.577415 0.961104 0.332746 V\n0.422585 0.038896 0.667254 V\n0.077415 0.038896 0.667254 V\n0.750000 0.671429 0.813417 P\n0.250000 0.607805 0.456316 P\n0.250000 0.460250 0.854283 P\n0.750000 0.539750 0.145717 P\n0.750000 0.392195 0.543684 P\n0.250000 0.328571 0.186583 P\n0.900753 0.832850 0.785828 O\n0.599247 0.832850 0.785828 O\n0.250000 0.773163 0.773029 O\n0.401399 0.769905 0.486450 O\n0.098601 0.769905 0.486450 O\n0.750000 0.695529 0.457549 O\n0.901856 0.688547 0.176417 O\n0.598144 0.688547 0.176417 O\n0.750000 0.487492 0.973124 O\n0.250000 0.588121 0.283065 O\n0.750000 0.411879 0.716935 O\n0.250000 0.512508 0.026876 O\n0.401856 0.311453 0.823583 O\n0.098144 0.311453 0.823583 O\n0.250000 0.304471 0.542451 O\n0.099247 0.167150 0.214172 O\n0.598601 0.230095 0.513550 O\n0.750000 0.226837 0.226971 O\n0.400753 0.167150 0.214172 O\n0.901399 0.230095 0.513550 O\n",
"nsites": 30,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.23886019446976,
"density_atomic": 0.08246180760776704,
"volume": 363.80478272676515,
"volume_molar": 7.30294536913932,
"formula_full": "V4 P6 O20",
"formula_reduced": "V2P3O10",
"formula_anonymous": "A2B3C10",
"energy": -246.4914949,
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"updated_at": "2021-11-28T01:37:23.181000Z",
"spacegroup": 11
},
{
"id": "mp-1175632",
"created_at": "2022-09-04T14:48:19.271354Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.821134 5.129130 0.000000\n-5.821134 5.129130 0.000000\n0.000000 3.365580 4.858308\nLi Mn Co O\n9 2 5 16\ndirect\n0.869140 0.621546 0.506280 Li\n0.378454 0.130860 0.493720 Li\n0.748747 0.251253 0.500000 Li\n0.249810 0.750190 0.500000 Li\n0.619600 0.867366 0.513380 Li\n0.132634 0.380400 0.486620 Li\n0.498589 0.501411 0.500000 Li\n0.001158 0.998842 0.500000 Li\n0.499143 0.500857 0.000000 Li\n0.000576 0.999424 0.000000 Mn\n0.748313 0.251687 0.000000 Mn\n0.867590 0.618848 0.007562 Co\n0.381152 0.132410 0.992438 Co\n0.255418 0.744582 0.000000 Co\n0.621102 0.864499 0.002567 Co\n0.135501 0.378898 0.997433 Co\n0.121982 0.883399 0.224039 O\n0.638928 0.371056 0.229011 O\n0.002702 0.508444 0.225941 O\n0.521623 0.017220 0.219196 O\n0.876816 0.125420 0.220243 O\n0.377617 0.640606 0.236371 O\n0.767757 0.767145 0.228599 O\n0.244197 0.245259 0.225870 O\n0.628944 0.361072 0.770989 O\n0.116601 0.878018 0.775961 O\n0.491556 0.997298 0.774059 O\n0.982780 0.478377 0.780804 O\n0.359394 0.622383 0.763629 O\n0.874580 0.123184 0.779757 O\n0.232855 0.232243 0.771401 O\n0.754741 0.755803 0.774130 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.138299625602611,
"density_atomic": 0.11030206301912393,
"volume": 290.11243420217727,
"volume_molar": 5.459680984349218,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.58601386,
"energy_per_atom": -6.518312933125,
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"band_gap": 0.4908999999999999,
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"updated_at": "2021-11-28T01:38:59.834000Z",
"spacegroup": 5
},
{
"id": "mp-1224672",
"created_at": "2022-09-04T14:40:54.042956Z",
"structure_string": "K6 Fe2 Mo8 O30\n1.0\n0.000000 5.848976 0.000000\n-0.111560 0.000000 8.182519\n17.045650 2.924488 -0.562268\nK Fe Mo O\n6 2 8 30\ndirect\n0.603189 0.766080 0.793622 K\n0.396811 0.233920 0.206378 K\n0.515943 0.224358 0.968114 K\n0.484057 0.775642 0.031886 K\n0.185465 0.526313 0.629070 K\n0.814535 0.473687 0.370930 K\n0.181439 0.020205 0.637121 Fe\n0.818561 0.979795 0.362879 Fe\n0.059504 0.511447 0.880991 Mo\n0.940496 0.488553 0.119009 Mo\n0.719995 0.815476 0.560011 Mo\n0.280005 0.184524 0.439989 Mo\n0.649545 0.266483 0.700910 Mo\n0.350455 0.733517 0.299090 Mo\n0.070635 0.046109 0.858729 Mo\n0.929365 0.953891 0.141271 Mo\n0.601304 0.197440 0.797392 O\n0.398696 0.802560 0.202608 O\n0.934112 0.194060 0.650289 O\n0.415598 0.194060 0.650289 O\n0.065888 0.805940 0.349711 O\n0.584402 0.805940 0.349711 O\n0.289228 0.960350 0.902258 O\n0.808514 0.960350 0.902258 O\n0.710772 0.039650 0.097742 O\n0.191486 0.039650 0.097742 O\n0.122428 0.989587 0.755144 O\n0.877572 0.010413 0.244856 O\n0.107747 0.579295 0.784506 O\n0.892253 0.420705 0.215494 O\n0.057119 0.273529 0.885763 O\n0.942881 0.726471 0.114237 O\n0.434776 0.843329 0.621746 O\n0.943478 0.843329 0.621746 O\n0.565224 0.156671 0.378254 O\n0.056522 0.156671 0.378254 O\n0.759343 0.953077 0.481314 O\n0.240657 0.046923 0.518686 O\n0.739424 0.614253 0.521151 O\n0.260576 0.385747 0.478849 O\n0.647941 0.482437 0.704117 O\n0.352059 0.517563 0.295883 O\n0.791407 0.592631 0.927773 O\n0.280820 0.592631 0.927773 O\n0.208593 0.407369 0.072227 O\n0.719180 0.407369 0.072227 O\n",
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"formula_full": "K6 Fe2 Mo8 O30",
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"updated_at": "2021-11-28T01:35:02.197000Z",
"spacegroup": 12
},
{
"id": "mp-643245",
"created_at": "2022-09-04T14:47:05.045174Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.828834 3.828834 5.811462\n3.828834 -3.828834 5.811462\n3.828834 3.828834 -5.811462\nK Mn H\n6 2 10\ndirect\n0.186346 0.686346 0.872691 K\n0.813654 0.313654 0.127309 K\n0.686346 0.813654 0.500000 K\n0.313654 0.186346 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.469638 0.969638 0.754938 H\n0.214700 0.714700 0.245062 H\n0.969638 0.214700 0.500000 H\n0.714700 0.469638 0.500000 H\n0.530362 0.030362 0.245062 H\n0.785300 0.285300 0.754938 H\n0.030362 0.785300 0.500000 H\n0.285300 0.530362 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"elements": [
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"Mn",
"H"
],
"chemical_system": "H-K-Mn",
"density": 1.7275966309077984,
"density_atomic": 0.05281946959318783,
"volume": 340.78342964506925,
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"formula_full": "K6 Mn2 H10",
"formula_reduced": "K3MnH5",
"formula_anonymous": "AB3C5",
"energy": -62.09296666,
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"updated_at": "2021-11-28T01:37:48.344000Z",
"spacegroup": 140
},
{
"id": "mp-1195725",
"created_at": "2022-09-04T14:44:56.106950Z",
"structure_string": "Cs2 Ga4 Se8 O28\n1.0\n3.885683 8.422330 0.000000\n-3.885683 8.422330 0.000000\n0.000000 7.356298 10.552493\nCs Ga Se O\n2 4 8 28\ndirect\n0.757429 0.242571 0.750000 Cs\n0.242571 0.757429 0.250000 Cs\n0.735642 0.633691 0.887913 Ga\n0.264358 0.366309 0.112087 Ga\n0.633691 0.735642 0.387913 Ga\n0.366309 0.264358 0.612087 Ga\n0.194211 0.296490 0.908086 Se\n0.805789 0.703510 0.091914 Se\n0.296490 0.194211 0.408086 Se\n0.703510 0.805789 0.591914 Se\n0.764804 0.304189 0.398461 Se\n0.235196 0.695811 0.601539 Se\n0.304189 0.764804 0.898461 Se\n0.695811 0.235196 0.101539 Se\n0.687743 0.655557 0.054312 O\n0.312257 0.344443 0.945688 O\n0.655557 0.687743 0.554312 O\n0.344443 0.312257 0.445688 O\n0.761678 0.622762 0.729365 O\n0.238322 0.377238 0.270635 O\n0.622762 0.761678 0.229365 O\n0.377238 0.238322 0.770635 O\n0.977597 0.465023 0.155783 O\n0.022403 0.534977 0.844217 O\n0.465023 0.977597 0.655783 O\n0.534977 0.022403 0.344217 O\n0.793668 0.361903 0.957513 O\n0.206332 0.638097 0.042487 O\n0.361903 0.793668 0.457513 O\n0.638097 0.206332 0.542487 O\n0.776556 0.440043 0.445381 O\n0.223444 0.559957 0.554619 O\n0.440043 0.776556 0.945381 O\n0.559957 0.223444 0.054619 O\n0.992171 0.099904 0.378223 O\n0.007829 0.900096 0.621777 O\n0.099904 0.992171 0.878223 O\n0.900096 0.007829 0.121777 O\n0.115319 0.274730 0.672780 O\n0.884681 0.725270 0.327220 O\n0.274730 0.115319 0.172780 O\n0.725270 0.884681 0.827220 O\n",
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"elements": [
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"O"
],
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"volume": 690.692419330773,
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"formula_full": "Cs2 Ga4 Se8 O28",
"formula_reduced": "CsGa2(Se2O7)2",
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},
{
"id": "mp-1171010",
"created_at": "2022-09-04T14:46:28.406286Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n4.461243 4.885879 0.000000\n-4.461243 4.885879 0.000000\n0.000000 1.574924 5.102472\nCa Fe Si O\n1 2 4 12\ndirect\n0.304077 0.695923 0.500000 Ca\n0.091707 0.908293 0.000000 Fe\n0.888773 0.111227 0.500000 Fe\n0.799094 0.618253 0.486162 Si\n0.621462 0.798306 0.977915 Si\n0.201694 0.378538 0.022085 Si\n0.381747 0.200906 0.513838 Si\n0.044086 0.186973 0.118451 O\n0.610152 0.095831 0.458337 O\n0.198367 0.029963 0.609356 O\n0.655235 0.645955 0.261101 O\n0.904169 0.389848 0.541663 O\n0.813027 0.955914 0.881549 O\n0.383625 0.885809 0.060985 O\n0.114191 0.616375 0.939015 O\n0.628263 0.664956 0.747384 O\n0.354045 0.344765 0.738899 O\n0.970037 0.801633 0.390644 O\n0.335044 0.371737 0.252616 O\n",
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"elements": [
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"Si",
"O"
],
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"formula_full": "Ca1 Fe2 Si4 O12",
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}
]
}