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{
"id": "mp-769582",
"created_at": "2022-09-04T14:40:04.373377Z",
"structure_string": "Sr10 Ta8 O30\n1.0\n2.854448 -4.944049 0.000000\n2.854448 4.944049 0.000000\n0.000000 0.000000 23.315373\nSr Ta O\n10 8 30\ndirect\n0.333333 0.666667 0.638654 Sr\n0.333333 0.666667 0.971927 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.333333 0.666667 0.471927 Sr\n0.333333 0.666667 0.138654 Sr\n0.666667 0.333333 0.528073 Sr\n0.666667 0.333333 0.861346 Sr\n0.666667 0.333333 0.028073 Sr\n0.666667 0.333333 0.361346 Sr\n0.333333 0.666667 0.801865 Ta\n0.000000 0.000000 0.592768 Ta\n0.000000 0.000000 0.907232 Ta\n0.000000 0.000000 0.092768 Ta\n0.000000 0.000000 0.407232 Ta\n0.333333 0.666667 0.301865 Ta\n0.666667 0.333333 0.698135 Ta\n0.666667 0.333333 0.198135 Ta\n0.101339 0.770224 0.055862 O\n0.121971 0.790574 0.845584 O\n0.000000 0.540307 0.250000 O\n0.000000 0.459693 0.750000 O\n0.209426 0.878029 0.345584 O\n0.229776 0.898661 0.555862 O\n0.101339 0.331115 0.555862 O\n0.121971 0.331398 0.345584 O\n0.209426 0.331398 0.845584 O\n0.229776 0.331115 0.055862 O\n0.331115 0.229776 0.444138 O\n0.668885 0.898661 0.055862 O\n0.668602 0.878029 0.845584 O\n0.331398 0.209426 0.654416 O\n0.459693 0.459693 0.250000 O\n0.540307 0.540307 0.750000 O\n0.668602 0.790574 0.345584 O\n0.331398 0.121971 0.154416 O\n0.331115 0.101339 0.944138 O\n0.668885 0.770224 0.555862 O\n0.770224 0.668885 0.944138 O\n0.790574 0.668602 0.154416 O\n0.459693 0.000000 0.750000 O\n0.540307 0.000000 0.250000 O\n0.878029 0.668602 0.654416 O\n0.898661 0.668885 0.444138 O\n0.770224 0.101339 0.444138 O\n0.790574 0.121971 0.654416 O\n0.878029 0.209426 0.154416 O\n0.898661 0.229776 0.944138 O\n",
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"formula_full": "Sr10 Ta8 O30",
"formula_reduced": "Sr5Ta4O15",
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"energy": -427.22326154000007,
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"updated_at": "2021-11-28T01:34:50.375000Z",
"spacegroup": 165
},
{
"id": "mp-1094491",
"created_at": "2022-09-04T14:40:04.535287Z",
"structure_string": "Sr2 Mg4\n1.0\n1.863120 6.549938 0.000000\n-1.863120 6.549938 0.000000\n0.000000 2.742487 7.914687\nSr Mg\n2 4\ndirect\n0.517311 0.517311 0.232136 Sr\n0.482689 0.482689 0.767864 Sr\n0.804294 0.804294 0.139210 Mg\n0.175902 0.175902 0.443652 Mg\n0.824098 0.824098 0.556348 Mg\n0.195706 0.195706 0.860790 Mg\n",
"nsites": 6,
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],
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"density": 2.3421251224667463,
"density_atomic": 0.03106057513741738,
"volume": 193.17092402362022,
"volume_molar": 19.38837492015844,
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"updated_at": "2021-11-28T01:34:48.239000Z",
"spacegroup": 12
},
{
"id": "mp-779031",
"created_at": "2022-09-04T14:40:04.283850Z",
"structure_string": "Na4 V4 P8 O32\n1.0\n8.220115 0.000000 0.000000\n0.000000 8.220115 0.000000\n0.000000 0.000000 10.157248\nNa V P O\n4 4 8 32\ndirect\n0.167703 0.167703 0.749093 Na\n0.332297 0.667703 0.249093 Na\n0.667703 0.332297 0.249093 Na\n0.832297 0.832297 0.749093 Na\n0.000000 0.500000 0.469882 V\n0.000000 0.500000 0.969882 V\n0.500000 0.000000 0.469882 V\n0.500000 0.000000 0.969882 V\n0.125152 0.874848 0.490753 P\n0.134212 0.865788 0.995425 P\n0.365788 0.365788 0.495425 P\n0.374848 0.374848 0.990753 P\n0.634212 0.634212 0.495425 P\n0.625152 0.625152 0.990753 P\n0.874848 0.125152 0.490753 P\n0.865788 0.134212 0.995425 P\n0.000000 0.500000 0.127297 O\n0.000000 0.500000 0.627297 O\n0.000000 0.000000 0.421956 O\n0.000000 0.000000 0.947241 O\n0.080164 0.709241 0.425982 O\n0.074688 0.711382 0.919883 O\n0.151406 0.848594 0.139783 O\n0.117788 0.882212 0.637008 O\n0.211382 0.425312 0.419883 O\n0.209241 0.419836 0.925982 O\n0.290759 0.919836 0.425982 O\n0.288618 0.925312 0.919883 O\n0.382212 0.382212 0.137008 O\n0.348594 0.348594 0.639783 O\n0.425312 0.211382 0.419883 O\n0.419836 0.209241 0.925982 O\n0.500000 0.000000 0.627297 O\n0.500000 0.500000 0.447241 O\n0.500000 0.000000 0.127297 O\n0.500000 0.500000 0.921956 O\n0.574688 0.788618 0.419883 O\n0.580164 0.790759 0.925982 O\n0.617788 0.617788 0.137008 O\n0.651406 0.651406 0.639783 O\n0.709241 0.080164 0.425982 O\n0.711382 0.074688 0.919883 O\n0.788618 0.574688 0.419883 O\n0.790759 0.580164 0.925982 O\n0.848594 0.151406 0.139783 O\n0.882212 0.117788 0.637008 O\n0.919836 0.290759 0.425982 O\n0.925312 0.288618 0.919883 O\n",
"nsites": 48,
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"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.553723277102312,
"density_atomic": 0.06993738572392544,
"volume": 686.3281991905983,
"volume_molar": 8.610760464756462,
"formula_full": "Na4 V4 P8 O32",
"formula_reduced": "NaV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -363.97571454,
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"updated_at": "2021-11-28T01:34:48.629000Z",
"spacegroup": 102
},
{
"id": "mp-1176144",
"created_at": "2022-09-04T14:40:04.306448Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.026042 0.000000 0.000000\n-0.094686 5.068118 0.000000\n-0.686893 -0.705483 19.117371\nLi Mn Co O\n9 2 5 16\ndirect\n0.006645 0.620760 0.874679 Li\n0.499899 0.750209 0.749797 Li\n0.992243 0.878640 0.624958 Li\n0.495933 0.001577 0.500645 Li\n0.999427 0.125185 0.375510 Li\n0.499267 0.249592 0.250059 Li\n0.000171 0.375351 0.124579 Li\n0.503943 0.497884 0.999539 Li\n0.000075 0.249659 0.749713 Li\n0.995510 0.003157 0.998416 Mn\n0.500598 0.624850 0.375975 Mn\n0.511327 0.126551 0.868617 Co\n0.498741 0.375247 0.630865 Co\n0.995537 0.493184 0.502609 Co\n0.003229 0.752086 0.249314 Co\n0.494179 0.873785 0.124681 Co\n0.526718 0.844140 0.934555 O\n0.035960 0.948338 0.816990 O\n0.500606 0.093937 0.680026 O\n0.036500 0.208156 0.563411 O\n0.486254 0.330484 0.438913 O\n0.039762 0.456592 0.311187 O\n0.491808 0.584965 0.186729 O\n0.980956 0.709370 0.061739 O\n0.500137 0.406886 0.819487 O\n0.972002 0.552078 0.682961 O\n0.508834 0.653406 0.564602 O\n0.961436 0.792381 0.440856 O\n0.518109 0.916457 0.311708 O\n0.005379 0.041068 0.187275 O\n0.462210 0.170425 0.063400 O\n0.976612 0.293604 0.936203 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.094854142859388,
"density_atomic": 0.10914406896142166,
"volume": 293.19046196922346,
"volume_molar": 5.5176069733377835,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.43012648,
"energy_per_atom": -6.4821914525,
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"spacegroup": 1
},
{
"id": "mp-30137",
"created_at": "2022-09-04T14:40:04.350486Z",
"structure_string": "Gd12 Re4 O32\n1.0\n6.105844 0.000000 0.000000\n0.000000 7.370971 0.000000\n0.000000 5.355474 13.724928\nGd Re O\n12 4 32\ndirect\n0.700884 0.160271 0.554670 Gd\n0.200884 0.839729 0.945330 Gd\n0.299116 0.839729 0.445330 Gd\n0.799116 0.160271 0.054670 Gd\n0.258555 0.904584 0.201456 Gd\n0.758555 0.095416 0.298544 Gd\n0.741445 0.095416 0.798544 Gd\n0.241445 0.904584 0.701456 Gd\n0.809259 0.607186 0.332580 Gd\n0.309259 0.392814 0.167420 Gd\n0.190741 0.392814 0.667420 Gd\n0.690741 0.607186 0.832580 Gd\n0.253866 0.321262 0.409703 Re\n0.753866 0.678738 0.090297 Re\n0.746134 0.678738 0.590297 Re\n0.246134 0.321262 0.909703 Re\n0.028427 0.852607 0.341209 O\n0.528427 0.147393 0.158791 O\n0.971573 0.147393 0.658791 O\n0.471573 0.852607 0.841209 O\n0.028152 0.185775 0.173021 O\n0.528152 0.814225 0.326979 O\n0.971848 0.814225 0.826979 O\n0.471848 0.185775 0.673021 O\n0.303520 0.475117 0.979522 O\n0.803520 0.524883 0.520478 O\n0.696480 0.524883 0.020478 O\n0.196480 0.475117 0.479522 O\n0.947659 0.378577 0.911632 O\n0.447659 0.621423 0.588368 O\n0.052341 0.621423 0.088368 O\n0.552341 0.378577 0.411632 O\n0.956642 0.248677 0.403638 O\n0.456642 0.751323 0.096362 O\n0.043358 0.751323 0.596362 O\n0.543358 0.248677 0.903638 O\n0.205357 0.530814 0.287688 O\n0.705357 0.469186 0.212312 O\n0.794643 0.469186 0.712312 O\n0.294643 0.530814 0.787688 O\n0.303663 0.087854 0.518914 O\n0.803663 0.912146 0.981086 O\n0.696337 0.912146 0.481086 O\n0.196337 0.087854 0.018914 O\n0.351917 0.168463 0.330451 O\n0.851917 0.831537 0.169549 O\n0.648083 0.831537 0.669549 O\n0.148083 0.168463 0.830451 O\n",
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"density": 8.451323795856242,
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"formula_full": "Gd12 Re4 O32",
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"spacegroup": 14
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{
"id": "mp-581602",
"created_at": "2022-09-04T14:40:04.356942Z",
"structure_string": "Zn12 S12\n1.0\n3.850256 -0.001798 37.641585\n1.918569 3.338199 37.641585\n-0.003109 -0.001798 37.837989\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.527786 0.527786 0.527786 Zn\n0.166674 0.166674 0.166674 Zn\n0.388887 0.388887 0.388887 Zn\n0.916670 0.916670 0.916670 Zn\n0.444459 0.444459 0.444459 Zn\n0.277793 0.277793 0.277793 Zn\n0.805550 0.805550 0.805550 Zn\n0.000004 0.000004 0.000004 Zn\n0.638888 0.638888 0.638888 Zn\n0.222229 0.222229 0.222229 Zn\n0.694460 0.694460 0.694460 Zn\n0.298606 0.298606 0.298606 S\n0.548622 0.548622 0.548622 S\n0.243035 0.243035 0.243035 S\n0.937512 0.937512 0.937512 S\n0.659700 0.659700 0.659700 S\n0.020845 0.020845 0.020845 S\n0.826379 0.826379 0.826379 S\n0.104178 0.104178 0.104178 S\n0.409700 0.409700 0.409700 S\n0.187484 0.187484 0.187484 S\n0.465269 0.465269 0.465269 S\n0.715274 0.715274 0.715274 S\n",
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"formula_full": "Zn12 S12",
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"updated_at": "2021-11-28T01:34:47.804000Z",
"spacegroup": 160
},
{
"id": "mp-23260",
"created_at": "2022-09-04T14:40:04.407957Z",
"structure_string": "Ba4 I8\n1.0\n5.419316 0.000000 0.000000\n0.000000 9.023698 0.000000\n0.000000 0.000000 10.843418\nBa I\n4 8\ndirect\n0.250000 0.245425 0.885580 Ba\n0.750000 0.754575 0.114420 Ba\n0.250000 0.745425 0.614420 Ba\n0.750000 0.254575 0.385580 Ba\n0.250000 0.022870 0.164451 I\n0.750000 0.977130 0.835549 I\n0.250000 0.522870 0.335549 I\n0.750000 0.477130 0.664451 I\n0.750000 0.358176 0.072690 I\n0.250000 0.641824 0.927310 I\n0.750000 0.858176 0.427310 I\n0.250000 0.141824 0.572690 I\n",
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"density": 4.8993851899720715,
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"volume": 530.2677650662662,
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"formula_full": "Ba4 I8",
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"formula_anonymous": "AB2",
"energy": -44.47645723,
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"spacegroup": 62
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{
"id": "mp-780881",
"created_at": "2022-09-04T14:40:04.415503Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n0.000000 4.460812 8.495126\n2.835611 0.000000 8.495126\n2.835611 4.460812 0.000000\nLi Mn Cr O\n4 3 3 12\ndirect\n0.829284 0.829284 0.170716 Li\n0.170716 0.170716 0.829284 Li\n0.920373 0.920373 0.579627 Li\n0.579627 0.579627 0.920373 Li\n0.000000 0.000000 0.000000 Mn\n0.664430 0.664430 0.335570 Mn\n0.335570 0.335570 0.664430 Mn\n0.414335 0.414335 0.085665 Cr\n0.085665 0.085665 0.414335 Cr\n0.750000 0.750000 0.750000 Cr\n0.216704 0.783296 0.216704 O\n0.456141 0.869769 0.107644 O\n0.873069 0.301709 0.177785 O\n0.107644 0.566445 0.456141 O\n0.647436 0.177785 0.301709 O\n0.301709 0.873069 0.647436 O\n0.526983 0.973017 0.526983 O\n0.869769 0.456141 0.566445 O\n0.783296 0.216704 0.783296 O\n0.177785 0.647436 0.873069 O\n0.566445 0.107644 0.869769 O\n0.973017 0.526983 0.973017 O\n",
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"O"
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"formula_full": "Li4 Mn3 Cr3 O12",
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{
"id": "mp-972874",
"created_at": "2022-09-04T14:40:22.006339Z",
"structure_string": "Se1 Br3\n1.0\n-1.987703 1.987703 8.639786\n1.987703 -1.987703 8.639786\n1.987703 1.987703 -8.639786\nSe Br\n1 3\ndirect\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
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"elements": [
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"Br"
],
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"density": 3.875493744839585,
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"volume": 136.54190672766998,
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"formula_full": "Se1 Br3",
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