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{
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"results": [
{
"id": "mp-1097342",
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"structure_string": "Zr2 Os1 Rh1\n1.0\n-4.660358 5.576981 7.867393\n4.660358 -5.576981 7.867393\n4.660358 5.576981 -7.867393\nZr Os Rh\n2 1 1\ndirect\n0.000000 0.252241 0.252241 Zr\n0.000000 0.747759 0.747759 Zr\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "H12 O8\n1.0\n0.046509 0.000000 -4.456867\n-3.983704 -4.720398 2.082763\n-3.983704 4.720398 2.082763\nH O\n12 8\ndirect\n0.980056 0.221291 0.165256 H\n0.019944 0.778709 0.834744 H\n0.519944 0.834744 0.778709 H\n0.480056 0.165256 0.221291 H\n0.573103 0.464554 0.748491 H\n0.426897 0.535446 0.251509 H\n0.926897 0.251509 0.535446 H\n0.073103 0.748491 0.464554 H\n0.893310 0.719737 0.040464 H\n0.106690 0.280263 0.959536 H\n0.606690 0.959536 0.280263 H\n0.393310 0.040464 0.719737 H\n0.906748 0.673113 0.310646 O\n0.093252 0.326887 0.689354 O\n0.593252 0.689354 0.326887 O\n0.406748 0.310646 0.673113 O\n0.817408 0.715382 0.878046 O\n0.182592 0.284618 0.121954 O\n0.682592 0.121954 0.284618 O\n0.317408 0.878046 0.715382 O\n",
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"spacegroup": 15
},
{
"id": "mp-1215782",
"created_at": "2022-09-04T14:45:23.010644Z",
"structure_string": "Zn2 Ga4 Te8 O24\n1.0\n-5.361782 5.361782 5.438604\n5.361782 -5.361782 5.438604\n5.361782 5.361782 -5.438604\nZn Ga Te O\n2 4 8 24\ndirect\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.997510 0.625000 0.872510 Ga\n0.752490 0.125000 0.127490 Ga\n0.875000 0.002490 0.627490 Ga\n0.375000 0.247510 0.372510 Ga\n0.905277 0.871832 0.256128 Te\n0.844723 0.600851 0.466555 Te\n0.134297 0.378168 0.533445 Te\n0.615703 0.649149 0.743872 Te\n0.399149 0.865703 0.243872 Te\n0.350851 0.094723 0.966555 Te\n0.621832 0.155277 0.756128 Te\n0.128168 0.384297 0.033445 Te\n0.717096 0.680548 0.220683 O\n0.032904 0.753587 0.463452 O\n0.290135 0.569452 0.536548 O\n0.459865 0.496413 0.779317 O\n0.209777 0.831202 0.041713 O\n0.540223 0.081936 0.121424 O\n0.789489 0.168064 0.958287 O\n0.960511 0.418798 0.878576 O\n0.926159 0.331454 0.338621 O\n0.992833 0.587538 0.661379 O\n0.823841 0.662462 0.905295 O\n0.757167 0.918546 0.094705 O\n0.081454 0.176159 0.838621 O\n0.337538 0.242833 0.161379 O\n0.412462 0.073841 0.405295 O\n0.668546 0.007167 0.594705 O\n0.581202 0.459777 0.541713 O\n0.831936 0.790223 0.621424 O\n0.918064 0.039489 0.458287 O\n0.168798 0.210511 0.378576 O\n0.430548 0.967096 0.720683 O\n0.503587 0.282904 0.963452 O\n0.319452 0.540135 0.036548 O\n0.246413 0.709865 0.279317 O\n",
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"elements": [
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"volume": 625.4113144742947,
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"formula_full": "Zn2 Ga4 Te8 O24",
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"energy": -225.24752295,
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},
{
"id": "mp-3180",
"created_at": "2022-09-04T14:45:23.018438Z",
"structure_string": "Ta8 Te8 O36\n1.0\n7.667190 0.000000 0.000000\n0.000000 7.242207 0.000000\n0.000000 3.209553 14.618518\nTa Te O\n8 8 36\ndirect\n0.504517 0.363794 0.903102 Ta\n0.004517 0.636206 0.596898 Ta\n0.495483 0.636206 0.096898 Ta\n0.995483 0.363794 0.403102 Ta\n0.698762 0.053809 0.568335 Ta\n0.198762 0.946191 0.931665 Ta\n0.301238 0.946191 0.431665 Ta\n0.801238 0.053809 0.068335 Ta\n0.566143 0.456617 0.671281 Te\n0.066143 0.543383 0.828719 Te\n0.433857 0.543383 0.328719 Te\n0.933857 0.456617 0.171281 Te\n0.628477 0.868808 0.813934 Te\n0.128477 0.131192 0.686066 Te\n0.371523 0.131192 0.186066 Te\n0.871523 0.868808 0.313934 Te\n0.848118 0.599338 0.331886 O\n0.348118 0.400662 0.168114 O\n0.151882 0.400662 0.668114 O\n0.651882 0.599338 0.831886 O\n0.893733 0.112992 0.651377 O\n0.393733 0.887008 0.848623 O\n0.106267 0.887008 0.348623 O\n0.606267 0.112992 0.151377 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.588463 0.898632 0.686732 O\n0.088463 0.101368 0.813268 O\n0.411537 0.101368 0.313268 O\n0.911537 0.898632 0.186732 O\n0.695815 0.209846 0.960604 O\n0.195815 0.790154 0.539396 O\n0.304185 0.790154 0.039396 O\n0.804185 0.209846 0.460604 O\n0.309613 0.512977 0.829729 O\n0.809613 0.487023 0.670271 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.935928 0.280269 0.094143 O\n0.435928 0.719731 0.405857 O\n0.064072 0.719731 0.905857 O\n0.564072 0.280269 0.594143 O\n0.667058 0.829420 0.053319 O\n0.167058 0.170580 0.446681 O\n0.332942 0.170580 0.946681 O\n0.832942 0.829420 0.553319 O\n0.940814 0.271719 0.284014 O\n0.440814 0.728281 0.215986 O\n0.059186 0.728281 0.715986 O\n0.559186 0.271719 0.784014 O\n0.190387 0.512977 0.329729 O\n0.690387 0.487023 0.170271 O\n",
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"density": 6.227802101195498,
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"volume": 811.7279614585395,
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"formula_full": "Ta8 Te8 O36",
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"updated_at": "2021-11-28T01:37:06.068000Z",
"spacegroup": 14
},
{
"id": "mp-8121",
"created_at": "2022-09-04T14:45:23.021441Z",
"structure_string": "Sm2 Cu2 Si2\n1.0\n2.095511 -3.629531 0.000000\n2.095511 3.629531 0.000000\n0.000000 0.000000 7.747202\nSm Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
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"formula_full": "Sm2 Cu2 Si2",
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"energy": -32.193886549999995,
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{
"id": "mp-1101187",
"created_at": "2022-09-04T14:45:23.023886Z",
"structure_string": "V3 Ni2 P6 W1 O24\n1.0\n8.553580 -0.100872 -0.071198\n4.333072 -7.541384 0.000001\n4.333073 -2.525861 -7.105808\nV Ni P W O\n3 2 6 1 24\ndirect\n0.075091 0.641636 0.641636 V\n0.429732 0.856756 0.856756 V\n0.924519 0.358493 0.358493 V\n0.015233 0.994922 0.994922 Ni\n0.501542 0.499486 0.499486 Ni\n0.245499 0.252332 0.549133 P\n0.245499 0.953037 0.252332 P\n0.245499 0.549133 0.953037 P\n0.748606 0.460263 0.045675 P\n0.748606 0.045675 0.745455 P\n0.748606 0.745455 0.460263 P\n0.572534 0.142489 0.142489 W\n0.069222 0.109810 0.318418 O\n0.069222 0.502551 0.109810 O\n0.069222 0.318418 0.502551 O\n0.226849 0.091462 0.742940 O\n0.432935 0.178561 0.389717 O\n0.280396 0.406716 0.555648 O\n0.226849 0.938750 0.091462 O\n0.280396 0.757240 0.406716 O\n0.565512 0.611467 0.005830 O\n0.280396 0.555648 0.757240 O\n0.767428 0.257940 0.064850 O\n0.565512 0.005830 0.817192 O\n0.432935 0.998786 0.178561 O\n0.226849 0.742940 0.938750 O\n0.724507 0.437997 0.244692 O\n0.432935 0.389717 0.998786 O\n0.724507 0.244692 0.592803 O\n0.767428 0.064850 0.909782 O\n0.724507 0.592803 0.437997 O\n0.565512 0.817192 0.611467 O\n0.767428 0.909782 0.257940 O\n0.932828 0.687287 0.490541 O\n0.932828 0.490541 0.889344 O\n0.932828 0.889344 0.687287 O\n",
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{
"id": "mp-570564",
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"structure_string": "Ce6 Cu2 Ge2 Se14\n1.0\n5.315132 -9.206078 0.000000\n5.315132 9.206078 0.000000\n0.000000 0.000000 6.168223\nCe Cu Ge Se\n6 2 2 14\ndirect\n0.643115 0.773187 0.748810 Ce\n0.773187 0.130072 0.248810 Ce\n0.130072 0.356885 0.748810 Ce\n0.356885 0.226813 0.248810 Ce\n0.869928 0.643115 0.248810 Ce\n0.226813 0.869928 0.748810 Ce\n0.000000 0.000000 0.719758 Cu\n0.000000 0.000000 0.219758 Cu\n0.666667 0.333333 0.830691 Ge\n0.333333 0.666667 0.330691 Ge\n0.421253 0.516793 0.491243 Se\n0.254868 0.161799 0.731676 Se\n0.093068 0.254868 0.231676 Se\n0.516793 0.095540 0.991243 Se\n0.838201 0.093068 0.731676 Se\n0.666667 0.333333 0.443765 Se\n0.095540 0.578747 0.491243 Se\n0.904460 0.421253 0.991243 Se\n0.745132 0.838201 0.231676 Se\n0.578747 0.483207 0.991243 Se\n0.483207 0.904460 0.491243 Se\n0.161799 0.906932 0.231676 Se\n0.333333 0.666667 0.943765 Se\n0.906932 0.745132 0.731676 Se\n",
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"volume": 603.6410513688619,
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"formula_full": "Ce6 Cu2 Ge2 Se14",
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{
"id": "mp-753967",
"created_at": "2022-09-04T14:45:23.040740Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n-0.025453 4.177429 4.177866\n4.178026 -0.025496 4.177912\n4.177992 4.177441 -0.025465\nLi Mn Ga O\n2 3 1 8\ndirect\n0.121614 0.121600 0.121625 Li\n0.878387 0.878393 0.878383 Li\n0.500005 0.999996 0.500000 Mn\n0.500008 0.500001 0.999998 Mn\n0.000009 0.500003 0.499999 Mn\n0.499996 0.500004 0.500002 Ga\n0.260681 0.260589 0.260651 O\n0.708002 0.260323 0.260367 O\n0.260322 0.708028 0.260367 O\n0.260362 0.260321 0.708016 O\n0.739683 0.291971 0.739622 O\n0.739644 0.739680 0.291977 O\n0.291983 0.739670 0.739629 O\n0.739304 0.739422 0.739363 O\n",
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"density": 4.247130801660232,
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"formula_full": "Li2 Mn3 Ga1 O8",
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{
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"structure_string": "Ca1 La1 Zn2\n1.0\n0.000000 3.726004 3.726004\n3.726004 0.000000 3.726004\n3.726004 3.726004 0.000000\nCa La Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"structure_string": "Ge1\n1.0\n-1.696005 1.696005 1.696005\n1.696005 -1.696005 1.696005\n1.696005 1.696005 -1.696005\nGe\n1\ndirect\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-541249",
"created_at": "2022-09-04T14:45:23.041089Z",
"structure_string": "La8 Si8 As24\n1.0\n6.012619 0.000000 0.000000\n0.000000 6.132181 0.000000\n0.000000 0.000000 26.680201\nLa Si As\n8 8 24\ndirect\n0.747982 0.984053 0.090630 La\n0.247982 0.015947 0.909370 La\n0.247982 0.515947 0.590630 La\n0.747982 0.484053 0.409370 La\n0.247642 0.482578 0.096545 La\n0.747642 0.517422 0.903455 La\n0.747642 0.017422 0.596545 La\n0.247642 0.982578 0.403455 La\n0.327333 0.063310 0.205256 Si\n0.827333 0.936690 0.794744 Si\n0.827333 0.436690 0.705256 Si\n0.327333 0.563310 0.294744 Si\n0.825556 0.387437 0.207846 Si\n0.325556 0.612563 0.792154 Si\n0.325556 0.112563 0.707846 Si\n0.825556 0.887437 0.292154 Si\n0.745137 0.488536 0.125119 As\n0.245137 0.511464 0.874881 As\n0.245137 0.011464 0.625119 As\n0.745137 0.988536 0.374881 As\n0.244505 0.978874 0.121881 As\n0.744505 0.021126 0.878119 As\n0.744505 0.521126 0.621881 As\n0.244505 0.478874 0.378119 As\n0.468692 0.703089 0.002062 As\n0.968692 0.296911 0.997938 As\n0.968692 0.796911 0.502062 As\n0.468692 0.203089 0.497938 As\n0.541619 0.294920 0.998300 As\n0.041619 0.705080 0.001700 As\n0.041619 0.205080 0.498300 As\n0.541619 0.794920 0.501700 As\n0.219655 0.432626 0.213991 As\n0.719655 0.567374 0.786009 As\n0.719655 0.067374 0.713991 As\n0.219655 0.932626 0.286009 As\n0.720880 0.016014 0.210267 As\n0.220880 0.983986 0.789733 As\n0.220880 0.483986 0.710267 As\n0.720880 0.516014 0.289733 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Si",
"As"
],
"chemical_system": "As-La-Si",
"density": 5.290378430182969,
"density_atomic": 0.04066232845943737,
"volume": 983.711496991667,
"volume_molar": 14.810122755285336,
"formula_full": "La8 Si8 As24",
"formula_reduced": "LaSiAs3",
"formula_anonymous": "ABC3",
"energy": -220.98065308,
"energy_per_atom": -5.524516327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.98065308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0726791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.915000Z",
"spacegroup": 33
},
{
"id": "mp-1176564",
"created_at": "2022-09-04T14:45:23.041551Z",
"structure_string": "Li4 Tm4 O8\n1.0\n6.146831 0.000000 0.000000\n0.000000 6.082923 0.000000\n0.000000 2.950866 5.386594\nLi Tm O\n4 4 8\ndirect\n0.150950 0.715872 0.552611 Li\n0.650950 0.284128 0.947389 Li\n0.349050 0.715872 0.052611 Li\n0.849050 0.284128 0.447389 Li\n0.870379 0.763004 0.982965 Tm\n0.629621 0.763004 0.482965 Tm\n0.370379 0.236996 0.517035 Tm\n0.129621 0.236996 0.017035 Tm\n0.163144 0.995955 0.831525 O\n0.336856 0.995955 0.331525 O\n0.889912 0.544442 0.764119 O\n0.389912 0.455558 0.735881 O\n0.610088 0.544442 0.264119 O\n0.110088 0.455558 0.235881 O\n0.663144 0.004045 0.668475 O\n0.836856 0.004045 0.168475 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Tm",
"O"
],
"chemical_system": "Li-O-Tm",
"density": 6.855378653041793,
"density_atomic": 0.07944053270725622,
"volume": 201.40851848213418,
"volume_molar": 7.58069030351546,
"formula_full": "Li4 Tm4 O8",
"formula_reduced": "LiTmO2",
"formula_anonymous": "ABC2",
"energy": -118.70941928,
"energy_per_atom": -7.419338705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.21341928,
"band_gap": 4.1825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.620000Z",
"spacegroup": 14
}
]
}