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{
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"results": [
{
"id": "mp-657336",
"created_at": "2022-09-04T14:44:51.698862Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.095143 0.000000 0.000000\n0.000000 8.534164 0.000000\n0.000000 0.000000 9.562052\nMg Si O\n8 8 24\ndirect\n0.929442 0.881944 0.711159 Mg\n0.836562 0.643607 0.516419 Mg\n0.070558 0.118056 0.211159 Mg\n0.570558 0.381944 0.211159 Mg\n0.163438 0.356393 0.016419 Mg\n0.663438 0.143607 0.016419 Mg\n0.429442 0.618056 0.711159 Mg\n0.336562 0.856393 0.516419 Mg\n0.809969 0.340705 0.753083 Si\n0.690031 0.840705 0.253083 Si\n0.309969 0.159295 0.753083 Si\n0.190031 0.659295 0.253083 Si\n0.655544 0.152542 0.468899 Si\n0.844456 0.652542 0.968899 Si\n0.155544 0.347458 0.468899 Si\n0.344456 0.847458 0.968899 Si\n0.369535 0.207029 0.127722 O\n0.074000 0.507090 0.385897 O\n0.926000 0.492910 0.885897 O\n0.130465 0.707029 0.627722 O\n0.987713 0.793766 0.344017 O\n0.630465 0.792971 0.627722 O\n0.574000 0.992910 0.385897 O\n0.487713 0.706234 0.344017 O\n0.452862 0.295554 0.412293 O\n0.848467 0.657653 0.140682 O\n0.047138 0.795554 0.912293 O\n0.012287 0.206234 0.844017 O\n0.952862 0.204446 0.412293 O\n0.547138 0.704446 0.912293 O\n0.191491 0.032559 0.639829 O\n0.348467 0.842347 0.140682 O\n0.869535 0.292971 0.127722 O\n0.426000 0.007090 0.885897 O\n0.808509 0.967441 0.139829 O\n0.651533 0.157653 0.640682 O\n0.512287 0.293766 0.844017 O\n0.308509 0.532559 0.139829 O\n0.151533 0.342347 0.640682 O\n0.691491 0.467441 0.639829 O\n",
"nsites": 40,
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"elements": [
"Mg",
"Si",
"O"
],
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"density": 3.2074171854653586,
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"volume": 415.78466050652224,
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"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
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"band_gap": 2.4281999999999995,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.135000Z",
"spacegroup": 33
},
{
"id": "mp-3547",
"created_at": "2022-09-04T14:42:24.321938Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.830907 0.000000 0.000000\n0.000000 4.981026 0.000000\n0.000000 0.000000 6.978868\nMg Si O\n4 4 12\ndirect\n0.514619 0.556068 0.250000 Mg\n0.014619 0.943932 0.750000 Mg\n0.985381 0.056068 0.250000 Mg\n0.485381 0.443932 0.750000 Mg\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.196586 0.201751 0.946622 O\n0.696586 0.298249 0.053378 O\n0.303414 0.701751 0.553378 O\n0.803414 0.798249 0.446622 O\n0.803414 0.798249 0.053378 O\n0.303414 0.701751 0.946622 O\n0.696586 0.298249 0.446622 O\n0.196586 0.201751 0.553378 O\n0.103242 0.465406 0.250000 O\n0.603242 0.034594 0.750000 O\n0.396758 0.965406 0.250000 O\n0.896758 0.534594 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.970648558474681,
"density_atomic": 0.11909609615369572,
"volume": 167.93161695400687,
"volume_molar": 5.05653917675716,
"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -147.87862148,
"energy_per_atom": -7.393931073999999,
"energy_above_hull": null,
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"energy_uncorrected": -139.63462148,
"band_gap": 5.5464,
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"updated_at": "2021-11-28T01:35:44.778000Z",
"spacegroup": 62
},
{
"id": "mp-1016928",
"created_at": "2022-09-04T14:40:19.987191Z",
"structure_string": "Mg1 Si1 O3\n1.0\n3.527218 0.000000 0.000000\n0.000000 3.527218 0.000000\n0.000000 0.000000 3.527218\nMg Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.79871770962978,
"density_atomic": 0.11393918221274378,
"volume": 43.8830602686278,
"volume_molar": 5.2853993183448,
"formula_full": "Mg1 Si1 O3",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -35.71858187,
"energy_per_atom": -7.143716374,
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"energy_uncorrected": -33.65758187,
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"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.277000Z",
"spacegroup": 221
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
"volume_molar": 5.864347425706028,
"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
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"energy": -1198.23374226,
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"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
},
{
"id": "mp-1222180",
"created_at": "2022-09-04T14:40:36.382047Z",
"structure_string": "Mg3 Si4 O13\n1.0\n4.676559 2.665966 0.000000\n-4.676559 2.665966 0.000000\n0.000000 1.644893 10.198944\nMg Si O\n3 4 13\ndirect\n0.176309 0.824250 0.499563 Mg\n0.824250 0.176309 0.499563 Mg\n0.500453 0.500453 0.500005 Mg\n0.410139 0.742430 0.772146 Si\n0.742430 0.410139 0.772146 Si\n0.589698 0.257560 0.228022 Si\n0.257560 0.589698 0.228022 Si\n0.561485 0.059268 0.827127 O\n0.059268 0.561485 0.827127 O\n0.437627 0.940381 0.173910 O\n0.940381 0.437627 0.173910 O\n0.556373 0.556373 0.825848 O\n0.443823 0.443823 0.174986 O\n0.458148 0.792238 0.611569 O\n0.792238 0.458148 0.611569 O\n0.541703 0.207941 0.389062 O\n0.207941 0.541703 0.389062 O\n0.122201 0.122201 0.583821 O\n0.876977 0.876977 0.415900 O\n0.014996 0.014996 0.970644 O\n",
"nsites": 20,
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"formula_full": "Mg3 Si4 O13",
"formula_reduced": "Mg3Si4O13",
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"energy": -144.84819669,
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"updated_at": "2021-11-28T01:35:03.594000Z",
"spacegroup": 8
},
{
"id": "mp-554663",
"created_at": "2022-09-04T14:39:44.306667Z",
"structure_string": "Mg4 Si2 O8\n1.0\n3.007271 -5.208747 0.000000\n3.007271 5.208747 0.000000\n0.000000 0.000000 4.828917\nMg Si O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.926838 Si\n0.666667 0.333333 0.073162 Si\n0.333333 0.666667 0.264727 O\n0.811311 0.188689 0.223244 O\n0.666667 0.333333 0.735273 O\n0.811311 0.622622 0.223244 O\n0.377378 0.188689 0.223244 O\n0.188689 0.811311 0.776756 O\n0.188689 0.377378 0.776756 O\n0.622622 0.811311 0.776756 O\n",
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"volume": 151.28141083207183,
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"formula_full": "Mg4 Si2 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:25.668000Z",
"spacegroup": 164
},
{
"id": "mp-1233493",
"created_at": "2022-09-04T14:39:45.701557Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.759997 0.146377 1.705407\n2.036303 7.532948 2.355086\n0.067122 0.220784 7.535572\nMg Si O\n1 6 12\ndirect\n0.741967 0.551776 0.252313 Mg\n0.282772 0.329489 0.315996 Si\n0.984759 0.168508 0.177216 Si\n0.666152 0.643318 0.678926 Si\n0.985681 0.830542 0.833214 Si\n0.998293 0.231841 0.752538 Si\n0.029005 0.778090 0.257528 Si\n0.727794 0.423202 0.751668 O\n0.894797 0.051407 0.777871 O\n0.359572 0.701198 0.255436 O\n0.880996 0.987357 0.267798 O\n0.261817 0.254758 0.557356 O\n0.110976 0.201796 0.941489 O\n0.319212 0.741660 0.721456 O\n0.792148 0.738782 0.780072 O\n0.667328 0.326876 0.236452 O\n0.252960 0.151913 0.260702 O\n0.944077 0.754765 0.070059 O\n0.799695 0.677363 0.442269 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 265.407989107151,
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"formula_full": "Mg1 Si6 O12",
"formula_reduced": "Mg(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -150.74851303,
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"spacegroup": 1
},
{
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{
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{
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{
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}