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{
"id": "mp-1215190",
"created_at": "2022-09-04T14:46:59.765319Z",
"structure_string": "Zr1 Ti1 S6\n1.0\n0.000000 -3.545112 0.000000\n-5.126411 0.000000 0.060001\n-1.123659 0.000000 -9.100281\nZr Ti S\n1 1 6\ndirect\n0.250000 0.722776 0.647607 Zr\n0.750000 0.278933 0.347923 Ti\n0.750000 0.481208 0.822902 S\n0.250000 0.509842 0.187349 S\n0.750000 0.884067 0.827175 S\n0.250000 0.115112 0.184402 S\n0.750000 0.764844 0.440142 S\n0.250000 0.243218 0.542500 S\n",
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{
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"structure_string": "Ba2 Na4 O4\n1.0\n1.902498 -6.601426 0.000000\n1.902498 6.601426 0.000000\n0.000000 0.000000 7.873320\nBa Na O\n2 4 4\ndirect\n0.807109 0.192891 0.066500 Ba\n0.192891 0.807109 0.566500 Ba\n0.943640 0.056360 0.610062 Na\n0.575820 0.424180 0.856786 Na\n0.056360 0.943640 0.110062 Na\n0.424180 0.575820 0.356786 Na\n0.811612 0.188388 0.411398 O\n0.544450 0.455550 0.570145 O\n0.455550 0.544450 0.070145 O\n0.188388 0.811612 0.911398 O\n",
"nsites": 10,
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],
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"density": 3.615630360957872,
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"volume": 197.76519734263016,
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"formula_full": "Ba2 Na4 O4",
"formula_reduced": "BaNa2O2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:49.839000Z",
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},
{
"id": "mp-558366",
"created_at": "2022-09-04T14:46:59.768927Z",
"structure_string": "Si8 O16\n1.0\n3.878788 0.000000 0.000000\n0.000000 8.748041 0.000000\n0.000000 0.000000 9.840364\nSi O\n8 16\ndirect\n0.345819 0.325970 0.607888 Si\n0.654181 0.674030 0.607888 Si\n0.345819 0.825970 0.892112 Si\n0.654181 0.174030 0.892112 Si\n0.345819 0.174030 0.107888 Si\n0.654181 0.825970 0.107888 Si\n0.345819 0.674030 0.392112 Si\n0.654181 0.325970 0.392112 Si\n0.000000 0.355675 0.500000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.300207 0.000000 O\n0.500000 0.500000 0.364430 O\n0.000000 0.144325 0.000000 O\n0.500000 0.000000 0.135570 O\n0.500000 0.199793 0.500000 O\n0.500000 0.000000 0.864430 O\n0.500000 0.699793 0.000000 O\n0.000000 0.644325 0.500000 O\n0.500000 0.750000 0.750000 O\n0.500000 0.500000 0.635570 O\n0.500000 0.250000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.000000 0.855675 0.000000 O\n0.500000 0.800207 0.500000 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "O-Si",
"density": 2.3904632624918225,
"density_atomic": 0.07187754331818512,
"volume": 333.90122828430015,
"volume_molar": 8.37833415277062,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -182.11844401,
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"updated_at": "2021-11-28T01:37:50.277000Z",
"spacegroup": 50
},
{
"id": "mp-1190185",
"created_at": "2022-09-04T14:46:59.769539Z",
"structure_string": "Rb2 Pr2 Nb4 O14\n1.0\n-2.772950 2.786422 11.243152\n2.772950 -2.786422 11.243152\n2.772950 2.786422 -11.243152\nRb Pr Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.229008 0.250000 0.979008 Pr\n0.770992 0.750000 0.020992 Pr\n0.354817 0.852696 0.502122 Nb\n0.645183 0.147304 0.497878 Nb\n0.850574 0.352696 0.497878 Nb\n0.149426 0.647304 0.502122 Nb\n0.224101 0.750000 0.474101 O\n0.775899 0.250000 0.525899 O\n0.429253 0.932990 0.496262 O\n0.570747 0.067010 0.503738 O\n0.936728 0.432990 0.503738 O\n0.063272 0.567010 0.496262 O\n0.581537 0.581537 0.500000 O\n0.418463 0.918463 0.000000 O\n0.581537 0.081537 0.000000 O\n0.418463 0.418463 0.500000 O\n0.083990 0.083990 0.500000 O\n0.916010 0.416010 0.000000 O\n0.083990 0.583990 0.000000 O\n0.916010 0.916010 0.500000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Pr",
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],
"chemical_system": "Nb-O-Pr-Rb",
"density": 5.009863111247918,
"density_atomic": 0.06331194829876993,
"volume": 347.48575254992477,
"volume_molar": 9.511855063409891,
"formula_full": "Rb2 Pr2 Nb4 O14",
"formula_reduced": "RbPrNb2O7",
"formula_anonymous": "ABC2D7",
"energy": -190.42476605,
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"updated_at": "2021-11-28T01:37:48.364000Z",
"spacegroup": 74
},
{
"id": "mp-1219079",
"created_at": "2022-09-04T14:46:59.779084Z",
"structure_string": "Sm1 Co2 Cu3\n1.0\n2.473403 -4.284059 0.000000\n2.473403 4.284059 0.000000\n0.000000 0.000000 4.117760\nSm Co Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Co",
"Cu"
],
"chemical_system": "Co-Cu-Sm",
"density": 8.731565183594267,
"density_atomic": 0.06875588834717557,
"volume": 87.26525311844763,
"volume_molar": 8.758727295605343,
"formula_full": "Sm1 Co2 Cu3",
"formula_reduced": "SmCo2Cu3",
"formula_anonymous": "AB2C3",
"energy": -31.42551423,
"energy_per_atom": -5.237585705,
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"updated_at": "2021-11-28T01:37:47.624000Z",
"spacegroup": 191
},
{
"id": "mp-1983740",
"created_at": "2022-09-04T14:46:59.779429Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.240960 0.015076 4.932619\n10.028094 6.420796 0.516979\n-10.060436 6.479134 -0.477255\nCo Sb P O\n4 4 8 32\ndirect\n0.426949 0.016124 0.798775 Co\n0.573060 0.984001 0.201283 Co\n0.398194 0.475672 0.255991 Co\n0.601744 0.524816 0.744339 Co\n0.916939 0.282246 0.983358 Sb\n0.965303 0.771520 0.478973 Sb\n0.083450 0.717838 0.016746 Sb\n0.034429 0.228429 0.520995 Sb\n0.387445 0.179586 0.082737 P\n0.422266 0.673787 0.565598 P\n0.613055 0.820577 0.917358 P\n0.577528 0.326038 0.434332 P\n0.850593 0.598022 0.186866 P\n0.880468 0.061275 0.659827 P\n0.149291 0.401973 0.813043 P\n0.119409 0.938664 0.340158 P\n0.591614 0.404650 0.364969 O\n0.640168 0.890540 0.838646 O\n0.408126 0.595186 0.634971 O\n0.360007 0.109613 0.161421 O\n0.687269 0.190021 0.065189 O\n0.724077 0.693044 0.552879 O\n0.313303 0.809961 0.934897 O\n0.275692 0.306828 0.447066 O\n0.159923 0.577791 0.186229 O\n0.186138 0.051331 0.677791 O\n0.839930 0.422239 0.813665 O\n0.813734 0.948515 0.322150 O\n0.252000 0.336970 0.896553 O\n0.201045 0.849955 0.406713 O\n0.747887 0.663086 0.103414 O\n0.798821 0.149920 0.593225 O\n0.221555 0.122116 0.953493 O\n0.254156 0.621414 0.434943 O\n0.222413 0.311074 0.135173 O\n0.243883 0.800716 0.622597 O\n0.778236 0.689126 0.864852 O\n0.755816 0.199071 0.377329 O\n0.778894 0.878039 0.046596 O\n0.745697 0.378405 0.564961 O\n0.752751 0.684827 0.324614 O\n0.729394 0.109278 0.779815 O\n0.713426 0.474990 0.154542 O\n0.760301 0.930875 0.572916 O\n0.247054 0.315062 0.675340 O\n0.270567 0.890740 0.220185 O\n0.286531 0.525001 0.845385 O\n0.239474 0.069046 0.427101 O\n",
"nsites": 48,
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"elements": [
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"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8612898855605913,
"density_atomic": 0.07528649012794464,
"volume": 637.5645871978761,
"volume_molar": 7.998966016035216,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
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"energy": -353.97412404,
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"spacegroup": 2
},
{
"id": "mp-1019535",
"created_at": "2022-09-04T14:46:59.779733Z",
"structure_string": "Ba1 Al2 Si2 O8\n1.0\n2.672505 -4.628914 0.000000\n2.672505 4.628914 0.000000\n0.000000 0.000000 7.963289\nBa Al Si O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.703067 Al\n0.333333 0.666667 0.296933 Al\n0.666667 0.333333 0.286472 Si\n0.333333 0.666667 0.713528 Si\n0.666667 0.333333 0.487414 O\n0.333333 0.666667 0.512586 O\n0.562372 0.988771 0.790429 O\n0.426400 0.437628 0.790429 O\n0.011229 0.573600 0.790429 O\n0.437628 0.011229 0.209571 O\n0.573600 0.562372 0.209571 O\n0.988771 0.426400 0.209571 O\n",
"nsites": 13,
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],
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"density": 3.164377994023125,
"density_atomic": 0.06598166050257452,
"volume": 197.02444438318975,
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"formula_full": "Ba1 Al2 Si2 O8",
"formula_reduced": "BaAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -104.68985621,
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"spacegroup": 147
},
{
"id": "mp-1198632",
"created_at": "2022-09-04T14:46:59.780088Z",
"structure_string": "Gd4 Zn34\n1.0\n0.000000 0.000000 -8.697675\n-4.541241 -7.864972 0.000000\n-4.541241 7.864972 0.000000\nGd Zn\n4 34\ndirect\n0.250000 0.000158 0.999842 Gd\n0.750000 0.999842 0.000158 Gd\n0.750000 0.666791 0.333209 Gd\n0.250000 0.333209 0.666791 Gd\n0.098143 0.666663 0.333337 Zn\n0.901857 0.333337 0.666663 Zn\n0.598143 0.333337 0.666663 Zn\n0.401857 0.666663 0.333337 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.670770 0.034975 Zn\n0.250000 0.364710 0.330004 Zn\n0.250000 0.965329 0.635730 Zn\n0.250000 0.364270 0.034671 Zn\n0.250000 0.965025 0.329230 Zn\n0.250000 0.669996 0.635290 Zn\n0.750000 0.329230 0.965025 Zn\n0.750000 0.635290 0.669996 Zn\n0.750000 0.034671 0.364270 Zn\n0.750000 0.635730 0.965329 Zn\n0.750000 0.034975 0.670770 Zn\n0.750000 0.330004 0.364710 Zn\n0.982479 0.838048 0.675972 Zn\n0.982616 0.838119 0.161881 Zn\n0.982479 0.324028 0.161952 Zn\n0.017521 0.161952 0.324028 Zn\n0.017384 0.161881 0.838119 Zn\n0.017521 0.675972 0.838048 Zn\n0.482479 0.161952 0.324028 Zn\n0.482616 0.161881 0.838119 Zn\n0.482479 0.675972 0.838048 Zn\n0.517521 0.838048 0.675972 Zn\n0.517384 0.838119 0.161881 Zn\n0.517521 0.324028 0.161952 Zn\n",
"nsites": 38,
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"elements": [
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],
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"density": 7.6248561991877235,
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"volume": 621.3050767884922,
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"formula_full": "Gd4 Zn34",
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"energy": -108.47362898,
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"spacegroup": 194
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{
"id": "mp-28435",
"created_at": "2022-09-04T14:46:59.780272Z",
"structure_string": "K4 Fe4 Cl16\n1.0\n10.740343 0.000000 0.000000\n0.000000 7.434933 0.000000\n0.000000 0.704441 9.510672\nK Fe Cl\n4 4 16\ndirect\n0.084733 0.426874 0.052958 K\n0.584733 0.573126 0.947042 K\n0.695355 0.063529 0.444023 K\n0.195355 0.936471 0.555977 K\n0.942901 0.512442 0.566927 Fe\n0.442901 0.487558 0.433073 Fe\n0.842636 0.990441 0.936261 Fe\n0.342636 0.009559 0.063739 Fe\n0.607387 0.465157 0.295528 Cl\n0.427640 0.224153 0.557588 Cl\n0.969580 0.290567 0.426488 Cl\n0.469580 0.709433 0.573512 Cl\n0.181539 0.029602 0.206475 Cl\n0.681539 0.970398 0.793525 Cl\n0.515949 0.946358 0.179962 Cl\n0.015949 0.053642 0.820038 Cl\n0.312793 0.791896 0.920245 Cl\n0.772617 0.455983 0.689994 Cl\n0.356869 0.274957 0.942172 Cl\n0.856869 0.725043 0.057828 Cl\n0.812793 0.208104 0.079755 Cl\n0.107387 0.534843 0.704472 Cl\n0.272617 0.544017 0.310006 Cl\n0.927640 0.775847 0.442412 Cl\n",
"nsites": 24,
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"elements": [
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"volume": 759.4626397321651,
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"formula_full": "K4 Fe4 Cl16",
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{
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"structure_string": "Er12 Mn12 Sn24\n1.0\n8.979279 0.000000 0.000000\n0.000000 10.364003 0.000000\n0.000000 0.000000 11.367052\nEr Mn Sn\n12 12 24\ndirect\n0.241207 0.828208 0.452076 Er\n0.241207 0.171792 0.547924 Er\n0.758793 0.328208 0.047924 Er\n0.758793 0.671792 0.952076 Er\n0.758793 0.171792 0.547924 Er\n0.758793 0.828208 0.452076 Er\n0.241207 0.671792 0.952076 Er\n0.241207 0.328208 0.047924 Er\n0.000000 0.834816 0.178942 Er\n0.000000 0.165184 0.821058 Er\n0.000000 0.334816 0.321058 Er\n0.000000 0.665184 0.678942 Er\n0.249047 0.588797 0.250871 Mn\n0.249047 0.411203 0.749129 Mn\n0.750953 0.088797 0.249129 Mn\n0.750953 0.911203 0.750871 Mn\n0.750953 0.411203 0.749129 Mn\n0.750953 0.588797 0.250871 Mn\n0.249047 0.911203 0.750871 Mn\n0.249047 0.088797 0.249129 Mn\n0.243842 0.500000 0.500000 Mn\n0.756158 0.000000 0.000000 Mn\n0.756158 0.500000 0.500000 Mn\n0.243842 0.000000 0.000000 Mn\n0.337660 0.838344 0.180849 Sn\n0.337660 0.161656 0.819151 Sn\n0.662340 0.338344 0.319151 Sn\n0.662340 0.661656 0.680849 Sn\n0.662340 0.161656 0.819151 Sn\n0.662340 0.838344 0.180849 Sn\n0.337660 0.661656 0.680849 Sn\n0.337660 0.338344 0.319151 Sn\n0.500000 0.542489 0.123470 Sn\n0.500000 0.457511 0.876530 Sn\n0.500000 0.042489 0.376530 Sn\n0.500000 0.957511 0.623470 Sn\n0.000000 0.540552 0.122537 Sn\n0.000000 0.459448 0.877463 Sn\n0.000000 0.040552 0.377463 Sn\n0.000000 0.959448 0.622537 Sn\n0.500000 0.626822 0.405312 Sn\n0.500000 0.373178 0.594688 Sn\n0.500000 0.126822 0.094688 Sn\n0.500000 0.873178 0.905312 Sn\n0.000000 0.628288 0.397404 Sn\n0.000000 0.371712 0.602596 Sn\n0.000000 0.128288 0.102596 Sn\n0.000000 0.871712 0.897404 Sn\n",
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"elements": [
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],
"chemical_system": "Er-Mn-Sn",
"density": 8.657841422893991,
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"volume": 1057.8323463577187,
"volume_molar": 13.27169852134845,
"formula_full": "Er12 Mn12 Sn24",
"formula_reduced": "ErMnSn2",
"formula_anonymous": "ABC2",
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:44.514000Z",
"spacegroup": 55
},
{
"id": "mp-555609",
"created_at": "2022-09-04T14:46:59.782845Z",
"structure_string": "Sr9 Zn4 Cu2 O14\n1.0\n1.824288 11.192311 0.000000\n-1.824288 11.192311 0.000000\n0.000000 1.708470 11.304121\nSr Zn Cu O\n9 4 2 14\ndirect\n0.693550 0.693550 0.429801 Sr\n0.687249 0.687249 0.102205 Sr\n0.686471 0.686471 0.774853 Sr\n0.313529 0.313529 0.225147 Sr\n0.509467 0.509467 0.192423 Sr\n0.500000 0.500000 0.500000 Sr\n0.306450 0.306450 0.570199 Sr\n0.490533 0.490533 0.807577 Sr\n0.312751 0.312751 0.897795 Sr\n0.889663 0.889663 0.702684 Zn\n0.897468 0.897468 0.038982 Zn\n0.102532 0.102532 0.961018 Zn\n0.110337 0.110337 0.297316 Zn\n0.106472 0.106472 0.624047 Cu\n0.893528 0.893528 0.375953 Cu\n0.203033 0.203033 0.268896 O\n0.802828 0.802828 0.070082 O\n0.975158 0.975158 0.350272 O\n0.088032 0.088032 0.135538 O\n0.809543 0.809543 0.401486 O\n0.593770 0.593770 0.359355 O\n0.197172 0.197172 0.929918 O\n0.796967 0.796967 0.731104 O\n0.418995 0.418995 0.094031 O\n0.190457 0.190457 0.598514 O\n0.024842 0.024842 0.649728 O\n0.581005 0.581005 0.905969 O\n0.911968 0.911968 0.864462 O\n0.406230 0.406230 0.640645 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr-Zn",
"density": 5.0408077173755075,
"density_atomic": 0.06282290776576145,
"volume": 461.6150546251065,
"volume_molar": 9.58589943409476,
"formula_full": "Sr9 Zn4 Cu2 O14",
"formula_reduced": "Sr9Zn4(CuO7)2",
"formula_anonymous": "A2B4C9D14",
"energy": -170.01144041,
"energy_per_atom": -5.8624634624137935,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:45.961000Z",
"spacegroup": 12
},
{
"id": "mp-561412",
"created_at": "2022-09-04T14:46:59.782958Z",
"structure_string": "Ca3 C3 O9\n1.0\n2.505038 4.374337 0.000000\n-2.505038 4.374337 0.000000\n0.000000 0.113520 8.743841\nCa C O\n3 3 9\ndirect\n0.346799 0.323097 0.334487 Ca\n0.016797 0.983203 0.000000 Ca\n0.676903 0.653201 0.665513 Ca\n0.689362 0.650621 0.169164 C\n0.349379 0.310638 0.830836 C\n0.008698 0.991302 0.500000 C\n0.609142 0.051318 0.834051 O\n0.092197 0.309849 0.826331 O\n0.347706 0.569202 0.832542 O\n0.430798 0.652294 0.167458 O\n0.009424 0.733259 0.499902 O\n0.266741 0.990576 0.500098 O\n0.690151 0.907803 0.173669 O\n0.948682 0.390858 0.165949 O\n0.749220 0.250780 0.500000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.601889128148362,
"density_atomic": 0.07827669044119644,
"volume": 191.62792800071696,
"volume_molar": 7.69340237311642,
"formula_full": "Ca3 C3 O9",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -118.4466022,
"energy_per_atom": -7.8964401466666665,
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"updated_at": "2021-11-28T01:37:50.415000Z",
"spacegroup": 5
}
]
}