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{
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"results": [
{
"id": "mp-22221",
"created_at": "2022-09-04T14:40:26.698966Z",
"structure_string": "Mn1 Cu2 Sn1\n1.0\n0.000000 3.121470 3.121470\n3.121470 0.000000 3.121470\n3.121470 3.121470 0.000000\nMn Cu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1234721",
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"structure_string": "Mg1 V2 Zn2 Si2 O10\n1.0\n3.844127 -0.019858 4.161867\n-3.359679 6.499275 -0.043037\n0.259318 0.047990 8.156769\nMg V Zn Si O\n1 2 2 2 10\ndirect\n0.080597 0.800099 0.994028 Mg\n0.439761 0.493034 0.549616 V\n0.552368 0.018884 0.464503 V\n0.384379 0.227479 0.261180 Zn\n0.733262 0.733723 0.706702 Zn\n0.564064 0.252907 0.814442 Si\n0.427183 0.755278 0.176354 Si\n0.773670 0.145913 0.583759 O\n0.523612 0.441526 0.748786 O\n0.326772 0.917020 0.339895 O\n0.472880 0.597413 0.283831 O\n0.107141 0.665103 0.189570 O\n0.888986 0.872007 0.852870 O\n0.807261 0.333605 0.865027 O\n0.105245 0.060865 0.095847 O\n0.449782 0.751058 0.644484 O\n0.517342 0.263132 0.423363 O\n",
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"elements": [
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"O"
],
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"volume": 195.5676555654108,
"volume_molar": 6.927858528930008,
"formula_full": "Mg1 V2 Zn2 Si2 O10",
"formula_reduced": "MgV2Zn2(SiO5)2",
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},
{
"id": "mp-1183385",
"created_at": "2022-09-04T14:40:24.885316Z",
"structure_string": "Ba6 Dy2\n1.0\n4.207563 -7.287713 0.000000\n4.207563 7.287713 0.000000\n0.000000 0.000000 6.718830\nBa Dy\n6 2\ndirect\n0.172456 0.344912 0.250000 Ba\n0.655088 0.827544 0.250000 Ba\n0.172456 0.827544 0.250000 Ba\n0.827544 0.655088 0.750000 Ba\n0.344912 0.172456 0.750000 Ba\n0.827544 0.172456 0.750000 Ba\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.630301020569985,
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"volume": 412.0458429296696,
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"formula_full": "Ba6 Dy2",
"formula_reduced": "Ba3Dy",
"formula_anonymous": "AB3",
"energy": -18.91908794,
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"updated_at": "2021-11-28T01:34:57.578000Z",
"spacegroup": 194
},
{
"id": "mp-1215316",
"created_at": "2022-09-04T14:40:27.965717Z",
"structure_string": "Zr1 Mn6 Ga1 Sn5\n1.0\n-2.677110 -4.634395 0.000000\n-5.354201 -0.000012 0.000000\n0.000000 0.000000 -8.905921\nZr Mn Ga Sn\n1 6 1 5\ndirect\n0.999985 0.000009 0.500000 Zr\n0.496898 0.006190 0.257674 Mn\n0.006220 0.496908 0.257656 Mn\n0.496869 0.496913 0.257662 Mn\n0.496898 0.006190 0.742326 Mn\n0.006220 0.496908 0.742344 Mn\n0.496869 0.496913 0.742338 Mn\n0.333181 0.333442 0.500000 Ga\n0.999988 0.000001 0.172677 Sn\n0.999988 0.000001 0.827323 Sn\n0.666665 0.666666 0.000000 Sn\n0.333285 0.333347 0.000000 Sn\n0.666733 0.666512 0.500000 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 8.146340732332419,
"density_atomic": 0.05882708901506844,
"volume": 220.98662737960868,
"volume_molar": 10.237019816597488,
"formula_full": "Zr1 Mn6 Ga1 Sn5",
"formula_reduced": "ZrMn6GaSn5",
"formula_anonymous": "ABC5D6",
"energy": -88.35961185,
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"updated_at": "2021-11-28T01:34:48.964000Z",
"spacegroup": 187
},
{
"id": "mp-21819",
"created_at": "2022-09-04T14:40:26.675594Z",
"structure_string": "U2 Cr30 P19\n1.0\n7.282958 -12.614453 0.000000\n7.282958 12.614453 0.000000\n0.000000 0.000000 3.440593\nU Cr P\n2 30 19\ndirect\n0.000000 0.000000 0.500000 U\n0.333333 0.666667 0.000000 U\n0.156465 0.981401 0.000000 Cr\n0.058198 0.523767 0.000000 Cr\n0.465569 0.941802 0.000000 Cr\n0.476233 0.534431 0.000000 Cr\n0.276027 0.146527 0.500000 Cr\n0.824936 0.843535 0.000000 Cr\n0.853473 0.129500 0.500000 Cr\n0.847402 0.443824 0.000000 Cr\n0.596422 0.152598 0.000000 Cr\n0.556176 0.403578 0.000000 Cr\n0.524027 0.248209 0.500000 Cr\n0.724182 0.475973 0.500000 Cr\n0.751791 0.275818 0.500000 Cr\n0.509344 0.822632 0.500000 Cr\n0.177368 0.686712 0.500000 Cr\n0.313288 0.490656 0.500000 Cr\n0.730917 0.917808 0.500000 Cr\n0.082192 0.813109 0.500000 Cr\n0.186891 0.269083 0.500000 Cr\n0.602303 0.745648 0.000000 Cr\n0.254352 0.856655 0.000000 Cr\n0.143345 0.397697 0.000000 Cr\n0.690258 0.619296 0.000000 Cr\n0.380704 0.070962 0.000000 Cr\n0.929038 0.309742 0.000000 Cr\n0.644791 0.044990 0.500000 Cr\n0.955010 0.599801 0.500000 Cr\n0.400199 0.355209 0.500000 Cr\n0.870500 0.723973 0.500000 Cr\n0.018599 0.175064 0.000000 Cr\n0.666667 0.333333 0.000000 P\n0.937902 0.423204 0.500000 P\n0.398756 0.240424 0.000000 P\n0.759576 0.158332 0.000000 P\n0.841668 0.601244 0.000000 P\n0.170569 0.521917 0.500000 P\n0.478083 0.648652 0.500000 P\n0.351348 0.829431 0.500000 P\n0.162480 0.145523 0.000000 P\n0.854477 0.016956 0.000000 P\n0.983044 0.837520 0.000000 P\n0.028402 0.284064 0.500000 P\n0.715936 0.744338 0.500000 P\n0.255662 0.971598 0.500000 P\n0.300408 0.380248 0.000000 P\n0.619752 0.920160 0.000000 P\n0.079840 0.699592 0.000000 P\n0.576796 0.514698 0.500000 P\n0.485302 0.062098 0.500000 P\n",
"nsites": 51,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-P-U",
"density": 6.893608264904278,
"density_atomic": 0.08067345383963433,
"volume": 632.178214427012,
"volume_molar": 7.464835671931234,
"formula_full": "U2 Cr30 P19",
"formula_reduced": "U2Cr30P19",
"formula_anonymous": "A2B19C30",
"energy": -439.07113632,
"energy_per_atom": -8.609237967058823,
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"updated_at": "2021-11-28T01:34:58.400000Z",
"spacegroup": 174
},
{
"id": "mp-1195968",
"created_at": "2022-09-04T14:40:26.693680Z",
"structure_string": "Cs4 Al4 V4 P8 H8 O40\n1.0\n8.133348 0.000000 0.000000\n0.000000 8.246654 0.000000\n-4.046246 0.000000 13.815282\nCs Al V P H O\n4 4 4 8 8 40\ndirect\n0.828547 0.965086 0.709719 Cs\n0.171453 0.465086 0.790281 Cs\n0.171453 0.034914 0.290281 Cs\n0.828547 0.534914 0.209719 Cs\n0.784072 0.966107 0.031472 Al\n0.215928 0.466107 0.468528 Al\n0.215928 0.033893 0.968528 Al\n0.784072 0.533893 0.531472 Al\n0.285789 0.946347 0.641221 V\n0.714211 0.446347 0.858779 V\n0.714211 0.053653 0.358779 V\n0.285789 0.553653 0.141221 V\n0.005483 0.225084 0.540682 P\n0.994517 0.725084 0.959318 P\n0.994517 0.774916 0.459318 P\n0.005483 0.274916 0.040682 P\n0.497614 0.107279 0.855081 P\n0.502386 0.607279 0.644919 P\n0.502386 0.892721 0.144919 P\n0.497614 0.392721 0.355081 P\n0.474826 0.212276 0.607948 H\n0.525174 0.712276 0.892052 H\n0.525174 0.787724 0.392052 H\n0.474826 0.287724 0.107948 H\n0.473741 0.150797 0.503327 H\n0.526259 0.650797 0.996673 H\n0.526259 0.849203 0.496673 H\n0.473741 0.349203 0.003327 H\n0.102741 0.282505 0.467069 O\n0.897259 0.782505 0.032931 O\n0.897259 0.717495 0.532931 O\n0.102741 0.217495 0.967069 O\n0.936193 0.381671 0.578790 O\n0.063807 0.881671 0.921210 O\n0.063807 0.618329 0.421210 O\n0.936193 0.118329 0.078790 O\n0.854060 0.114748 0.492849 O\n0.145940 0.614748 0.007151 O\n0.145940 0.885252 0.507151 O\n0.854060 0.385252 0.992849 O\n0.130252 0.145300 0.629676 O\n0.869748 0.645300 0.870324 O\n0.869748 0.854700 0.370324 O\n0.130252 0.354700 0.129676 O\n0.456461 0.117809 0.565707 O\n0.543539 0.617809 0.934293 O\n0.543539 0.882191 0.434293 O\n0.456461 0.382191 0.065707 O\n0.473232 0.789947 0.622229 O\n0.526768 0.289947 0.877771 O\n0.526768 0.210053 0.377771 O\n0.473232 0.710053 0.122229 O\n0.203835 0.828179 0.707534 O\n0.796165 0.328179 0.792466 O\n0.796165 0.171821 0.292466 O\n0.203835 0.671821 0.207534 O\n0.656134 0.006358 0.913144 O\n0.343866 0.506358 0.586856 O\n0.343866 0.993642 0.086856 O\n0.656134 0.493642 0.413144 O\n0.341388 0.055686 0.889676 O\n0.658612 0.555686 0.610324 O\n0.658612 0.944314 0.110324 O\n0.341388 0.444314 0.389676 O\n0.465253 0.066984 0.747940 O\n0.534747 0.566984 0.752060 O\n0.534747 0.933016 0.252060 O\n0.465253 0.433016 0.247940 O\n",
"nsites": 68,
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],
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"density": 3.116575500615123,
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"formula_full": "Cs4 Al4 V4 P8 H8 O40",
"formula_reduced": "CsAlVP2(HO5)2",
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"energy": -497.46297024,
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{
"id": "mp-1104457",
"created_at": "2022-09-04T14:40:25.735073Z",
"structure_string": "Eu9 Au6\n1.0\n6.639487 -4.699465 0.000000\n6.639487 4.699465 0.000000\n3.313179 0.000000 7.429038\nEu Au\n9 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.202133 0.202133 0.202133 Eu\n0.797867 0.797867 0.797867 Eu\n0.400340 0.660438 0.159324 Eu\n0.660438 0.159324 0.400340 Eu\n0.159324 0.400340 0.660438 Eu\n0.599660 0.339562 0.840676 Eu\n0.339562 0.840676 0.599660 Eu\n0.840676 0.599660 0.339562 Eu\n0.043084 0.841483 0.408680 Au\n0.841483 0.408680 0.043084 Au\n0.408680 0.043084 0.841483 Au\n0.956916 0.158517 0.591320 Au\n0.158517 0.591320 0.956916 Au\n0.591320 0.956916 0.158517 Au\n",
"nsites": 15,
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"volume": 463.60223374964727,
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"formula_full": "Eu9 Au6",
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"energy": -122.61223249,
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{
"id": "mp-1234921",
"created_at": "2022-09-04T14:40:26.731698Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.914509 -0.115774 0.002098\n0.228668 9.663918 -8.839709\n-0.113587 -4.866834 -2.980587\nMg Fe O F\n1 10 16 4\ndirect\n0.010568 0.603730 0.701178 Mg\n0.492088 0.999468 0.479310 Fe\n0.482051 0.401403 0.320885 Fe\n0.483021 0.197339 0.893815 Fe\n0.515990 0.606641 0.674748 Fe\n0.525344 0.804742 0.068233 Fe\n0.014928 0.373349 0.840258 Fe\n0.964226 0.822638 0.564844 Fe\n0.022115 0.192081 0.415158 Fe\n0.937979 0.595247 0.195671 Fe\n0.038185 0.994904 0.011501 Fe\n0.800754 0.247718 0.709438 O\n0.821735 0.867720 0.902023 O\n0.799906 0.675190 0.505607 O\n0.820194 0.060211 0.307622 O\n0.789593 0.455024 0.113980 O\n0.705068 0.482529 0.606932 O\n0.724903 0.658636 0.976129 O\n0.683212 0.867341 0.394286 O\n0.304042 0.332708 0.010293 O\n0.302275 0.722769 0.785778 O\n0.315607 0.131922 0.579734 O\n0.311379 0.934742 0.175904 O\n0.276019 0.541026 0.423555 O\n0.191608 0.136591 0.089749 O\n0.202671 0.944401 0.684998 O\n0.194780 0.331351 0.507164 O\n0.684935 0.059561 0.809342 F\n0.689024 0.259881 0.218027 F\n0.200365 0.531632 0.905966 F\n0.195439 0.735213 0.270730 F\n",
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"volume": 352.79210045100695,
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"formula_full": "Mg1 Fe10 O16 F4",
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{
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"created_at": "2022-09-04T14:40:26.801974Z",
"structure_string": "La2 Mn2 O6\n1.0\n3.947522 -0.000023 -0.000002\n-0.000025 3.937908 3.936926\n0.000021 -3.937905 3.936923\nLa Mn O\n2 2 6\ndirect\n0.000002 0.999998 0.999996 La\n0.000002 0.500004 0.500003 La\n0.500000 0.000001 0.499997 Mn\n0.500001 0.499999 0.000002 Mn\n0.000000 0.499998 0.000000 O\n0.000002 0.999996 0.500003 O\n0.500001 0.241058 0.741062 O\n0.499998 0.758942 0.258942 O\n0.499999 0.241062 0.258938 O\n0.499994 0.758943 0.741057 O\n",
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"formula_full": "La2 Mn2 O6",
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"energy": -87.08050088,
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{
"id": "mp-721062",
"created_at": "2022-09-04T14:40:26.826982Z",
"structure_string": "V2 Cu3 H6 O11\n1.0\n5.447451 2.954451 -0.551182\n-5.447451 2.954451 0.551182\n-0.133939 0.000000 7.195502\nV Cu H O\n2 3 6 11\ndirect\n0.505398 0.494602 0.749597 V\n0.494602 0.505398 0.250403 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.150430 0.849570 0.739487 H\n0.849570 0.150430 0.260513 H\n0.016973 0.724297 0.439285 H\n0.275703 0.983027 0.439285 H\n0.983027 0.275703 0.560715 H\n0.724297 0.016973 0.560715 H\n0.500000 0.500000 0.500000 O\n0.153247 0.846753 0.882461 O\n0.846753 0.153247 0.117539 O\n0.193544 0.334499 0.810607 O\n0.665501 0.806456 0.810607 O\n0.806456 0.665501 0.189393 O\n0.334499 0.193544 0.189393 O\n0.337524 0.662476 0.145801 O\n0.662476 0.337524 0.854199 O\n0.169955 0.830045 0.521415 O\n0.830045 0.169955 0.478585 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "Cu-H-O-V",
"density": 3.4087849745587873,
"density_atomic": 0.09516564468117236,
"volume": 231.17586260992877,
"volume_molar": 6.328061749779146,
"formula_full": "V2 Cu3 H6 O11",
"formula_reduced": "V2Cu3H6O11",
"formula_anonymous": "A2B3C6D11",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:04.922000Z",
"spacegroup": 12
},
{
"id": "mp-763790",
"created_at": "2022-09-04T14:40:26.702433Z",
"structure_string": "Mn4 P12 O36\n1.0\n0.699302 7.264372 -0.175236\n-7.451360 -0.992407 6.088144\n6.997290 -1.077875 7.367366\nMn P O\n4 12 36\ndirect\n0.158914 0.865241 0.047470 Mn\n0.840941 0.634724 0.452523 Mn\n0.159299 0.365490 0.547446 Mn\n0.840713 0.134642 0.952602 Mn\n0.569387 0.330473 0.476905 P\n0.569072 0.830358 0.976967 P\n0.430904 0.669643 0.522999 P\n0.430611 0.169514 0.023078 P\n0.808585 0.892194 0.225805 P\n0.808839 0.392260 0.725820 P\n0.191156 0.107717 0.774202 P\n0.191363 0.607792 0.274166 P\n0.814156 0.118717 0.444346 P\n0.813921 0.618660 0.944369 P\n0.186088 0.881357 0.555632 P\n0.185900 0.381284 0.055639 P\n0.319696 0.050677 0.092612 O\n0.320002 0.550784 0.592495 O\n0.680030 0.949231 0.907495 O\n0.680321 0.449319 0.407420 O\n0.358951 0.309189 0.452453 O\n0.358661 0.809143 0.952442 O\n0.641285 0.690879 0.547561 O\n0.641040 0.190790 0.047607 O\n0.962451 0.938731 0.133696 O\n0.962781 0.438809 0.633807 O\n0.037244 0.061187 0.866267 O\n0.037477 0.561286 0.366255 O\n0.977460 0.240018 0.428124 O\n0.977187 0.740043 0.928132 O\n0.022841 0.759974 0.571851 O\n0.022578 0.259993 0.071908 O\n0.614754 0.852167 0.133468 O\n0.615090 0.352271 0.633401 O\n0.384978 0.147676 0.866602 O\n0.385220 0.647840 0.366516 O\n0.623093 0.185821 0.430953 O\n0.622833 0.685738 0.930995 O\n0.377148 0.814252 0.568996 O\n0.376928 0.314153 0.069027 O\n0.188895 0.968155 0.442765 O\n0.188758 0.468088 0.942761 O\n0.811261 0.031878 0.557207 O\n0.811121 0.531877 0.057232 O\n0.776156 0.031998 0.301520 O\n0.776205 0.532012 0.801522 O\n0.223780 0.967949 0.698479 O\n0.223897 0.468021 0.198460 O\n0.182326 0.225993 0.690410 O\n0.182428 0.726047 0.190402 O\n0.817584 0.773959 0.309563 O\n0.817690 0.273987 0.809629 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7492753392810356,
"density_atomic": 0.07374743913567283,
"volume": 705.1092296823465,
"volume_molar": 8.16589813908127,
"formula_full": "Mn4 P12 O36",
"formula_reduced": "Mn(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -408.09934222,
"energy_per_atom": -7.848064273461538,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -376.69534222,
"band_gap": 1.0864,
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"total_magnetization": 16.0008946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.494000Z",
"spacegroup": 2
},
{
"id": "mp-1028408",
"created_at": "2022-09-04T14:40:29.669816Z",
"structure_string": "Mg14 Ga1 Co1\n1.0\n6.259377 -0.000000 -0.000000\n-3.129688 5.420779 0.000000\n-0.000000 -0.000000 9.969284\nMg Ga Co\n14 1 1\ndirect\n0.163555 0.831777 0.125000 Mg\n0.168959 0.834479 0.625000 Mg\n0.668223 0.336445 0.125000 Mg\n0.665521 0.331041 0.625000 Mg\n0.668223 0.831777 0.125000 Mg\n0.665521 0.834479 0.625000 Mg\n0.325240 0.174760 0.365023 Mg\n0.325240 0.174760 0.884977 Mg\n0.325240 0.650482 0.365023 Mg\n0.325240 0.650482 0.884977 Mg\n0.849518 0.174760 0.365023 Mg\n0.849518 0.174760 0.884977 Mg\n0.833333 0.666667 0.375783 Mg\n0.833333 0.666667 0.874217 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Mg",
"density": 2.301954904701118,
"density_atomic": 0.04730022459614795,
"volume": 338.2647785842229,
"volume_molar": 12.731738192402647,
"formula_full": "Mg14 Ga1 Co1",
"formula_reduced": "Mg14GaCo",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:57.151000Z",
"spacegroup": 187
}
]
}