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{
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{
"id": "mp-722900",
"created_at": "2022-09-04T14:40:08.728216Z",
"structure_string": "Ca16 H48 N16 O80\n1.0\n8.887239 0.000000 0.000000\n0.000000 14.182362 0.000000\n0.000000 0.000000 14.641834\nCa H N O\n16 48 16 80\ndirect\n0.485735 0.268387 0.053032 Ca\n0.014265 0.768387 0.946968 Ca\n0.985735 0.731613 0.446968 Ca\n0.514265 0.231613 0.553032 Ca\n0.514265 0.731613 0.946968 Ca\n0.985735 0.231613 0.053032 Ca\n0.014265 0.268387 0.553032 Ca\n0.485735 0.768387 0.446968 Ca\n0.486837 0.271189 0.801348 Ca\n0.013163 0.771189 0.198652 Ca\n0.986837 0.728811 0.698652 Ca\n0.513163 0.228811 0.301348 Ca\n0.513163 0.728811 0.198652 Ca\n0.986837 0.228811 0.801348 Ca\n0.013163 0.271189 0.301348 Ca\n0.486837 0.771189 0.698652 Ca\n0.591572 0.403738 0.191119 H\n0.908428 0.903738 0.808881 H\n0.091572 0.596262 0.308881 H\n0.408428 0.096262 0.691119 H\n0.408428 0.596262 0.808881 H\n0.091572 0.096262 0.191119 H\n0.908428 0.403738 0.691119 H\n0.591572 0.903738 0.308881 H\n0.740182 0.333542 0.179651 H\n0.759818 0.833542 0.820349 H\n0.240182 0.666458 0.320349 H\n0.259818 0.166458 0.679651 H\n0.259818 0.666458 0.820349 H\n0.240182 0.166458 0.179651 H\n0.759818 0.333542 0.679651 H\n0.740182 0.833542 0.320349 H\n0.415222 0.101533 0.162222 H\n0.084778 0.601533 0.837778 H\n0.915222 0.898467 0.337778 H\n0.584778 0.398467 0.662222 H\n0.584778 0.898467 0.837778 H\n0.915222 0.398467 0.162222 H\n0.084778 0.101533 0.662222 H\n0.415222 0.601533 0.337778 H\n0.429038 0.115353 0.925221 H\n0.070962 0.615353 0.074779 H\n0.929038 0.884647 0.574779 H\n0.570962 0.384647 0.425221 H\n0.570962 0.884647 0.074779 H\n0.929038 0.384647 0.925221 H\n0.070962 0.115353 0.425221 H\n0.429038 0.615353 0.574779 H\n0.604038 0.410327 0.927850 H\n0.895962 0.910327 0.072150 H\n0.104038 0.589673 0.572150 H\n0.395962 0.089673 0.427850 H\n0.395962 0.589673 0.072150 H\n0.104038 0.089673 0.927850 H\n0.895962 0.410327 0.427850 H\n0.604038 0.910327 0.572150 H\n0.756010 0.331024 0.925805 H\n0.743990 0.831024 0.074195 H\n0.256010 0.668976 0.574195 H\n0.243990 0.168976 0.425805 H\n0.243990 0.668976 0.074195 H\n0.256010 0.168976 0.925805 H\n0.743990 0.331024 0.425805 H\n0.756010 0.831024 0.574195 H\n0.737798 0.088108 0.055202 N\n0.762202 0.588108 0.944798 N\n0.237798 0.911892 0.444798 N\n0.262202 0.411892 0.555202 N\n0.262202 0.911892 0.944798 N\n0.237798 0.411892 0.055202 N\n0.762202 0.088108 0.555202 N\n0.737798 0.588108 0.444798 N\n0.730498 0.090527 0.810213 N\n0.769502 0.590527 0.189787 N\n0.230498 0.909473 0.689787 N\n0.269502 0.409473 0.310213 N\n0.269502 0.909473 0.189787 N\n0.230498 0.409473 0.810213 N\n0.769502 0.090527 0.310213 N\n0.730498 0.590527 0.689787 N\n0.872249 0.058571 0.062905 O\n0.627751 0.558571 0.937095 O\n0.372249 0.941429 0.437095 O\n0.127751 0.441429 0.562905 O\n0.127751 0.941429 0.937095 O\n0.372249 0.441429 0.062905 O\n0.627751 0.058571 0.562905 O\n0.872249 0.558571 0.437095 O\n0.626817 0.035689 0.054305 O\n0.873183 0.535689 0.945695 O\n0.126817 0.964311 0.445695 O\n0.373183 0.464311 0.554305 O\n0.373183 0.964311 0.945695 O\n0.126817 0.464311 0.054305 O\n0.873183 0.035689 0.554305 O\n0.626817 0.535689 0.445695 O\n0.721188 0.178869 0.047683 O\n0.778812 0.678869 0.952317 O\n0.221188 0.821131 0.452317 O\n0.278812 0.321131 0.547683 O\n0.278812 0.821131 0.952317 O\n0.221188 0.321131 0.047683 O\n0.778812 0.178869 0.547683 O\n0.721188 0.678869 0.452317 O\n0.862337 0.056117 0.813672 O\n0.637663 0.556117 0.186328 O\n0.362337 0.943883 0.686328 O\n0.137663 0.443883 0.313672 O\n0.137663 0.943883 0.186328 O\n0.362337 0.443883 0.813672 O\n0.637663 0.056117 0.313672 O\n0.862337 0.556117 0.686328 O\n0.614413 0.043024 0.819238 O\n0.885587 0.543024 0.180762 O\n0.114413 0.956976 0.680762 O\n0.385587 0.456976 0.319238 O\n0.385587 0.956976 0.180762 O\n0.114413 0.456976 0.819238 O\n0.885587 0.043024 0.319238 O\n0.614413 0.543024 0.680762 O\n0.720982 0.180815 0.796575 O\n0.779018 0.680815 0.203425 O\n0.220982 0.819185 0.703425 O\n0.279018 0.319185 0.296575 O\n0.279018 0.819185 0.203425 O\n0.220982 0.319185 0.796575 O\n0.779018 0.180815 0.296575 O\n0.720982 0.680815 0.703425 O\n0.615594 0.336529 0.184870 O\n0.884406 0.836529 0.815130 O\n0.115594 0.663471 0.315130 O\n0.384406 0.163471 0.684870 O\n0.384406 0.663471 0.815130 O\n0.115594 0.163471 0.184870 O\n0.884406 0.336529 0.684870 O\n0.615594 0.836529 0.315130 O\n0.395080 0.168882 0.171099 O\n0.104920 0.668882 0.828901 O\n0.895080 0.831118 0.328901 O\n0.604920 0.331118 0.671099 O\n0.604920 0.831118 0.828901 O\n0.895080 0.331118 0.171099 O\n0.104920 0.168882 0.671099 O\n0.395080 0.668882 0.328901 O\n0.389920 0.179861 0.926126 O\n0.110080 0.679861 0.073874 O\n0.889920 0.820139 0.573874 O\n0.610080 0.320139 0.426126 O\n0.610080 0.820139 0.073874 O\n0.889920 0.320139 0.926126 O\n0.110080 0.179861 0.426126 O\n0.389920 0.679861 0.573874 O\n0.616102 0.341655 0.925874 O\n0.883898 0.841655 0.074126 O\n0.116102 0.658345 0.574126 O\n0.383898 0.158345 0.425874 O\n0.383898 0.658345 0.074126 O\n0.116102 0.158345 0.925874 O\n0.883898 0.341655 0.425874 O\n0.616102 0.841655 0.574126 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.9738453169966734,
"density_atomic": 0.08669799977075031,
"volume": 1845.4866366361075,
"volume_molar": 6.946112685326008,
"formula_full": "Ca16 H48 N16 O80",
"formula_reduced": "CaH3NO5",
"formula_anonymous": "ABC3D5",
"energy": -984.24337012,
"energy_per_atom": -6.15152106325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.28337012,
"band_gap": 3.4121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
},
{
"id": "mp-1099946",
"created_at": "2022-09-04T14:40:33.254295Z",
"structure_string": "Sr28 Ca4 Fe28 Co4 O80\n1.0\n0.006285 -0.002447 11.073954\n11.431692 0.009055 0.006426\n-5.706682 15.752313 -5.543279\nSr Ca Fe Co O\n28 4 28 4 80\ndirect\n0.305597 0.064192 0.609325 Sr\n0.306058 0.563582 0.609514 Sr\n0.806901 0.064104 0.609613 Sr\n0.807880 0.565280 0.108451 Sr\n0.806731 0.563798 0.609448 Sr\n0.195854 0.434341 0.388974 Sr\n0.195024 0.438967 0.892900 Sr\n0.196533 0.935612 0.387804 Sr\n0.197250 0.936632 0.893250 Sr\n0.695833 0.435765 0.389594 Sr\n0.703179 0.439729 0.893332 Sr\n0.694775 0.935455 0.389627 Sr\n0.699639 0.934557 0.893603 Sr\n0.055913 0.293350 0.109984 Sr\n0.056631 0.296162 0.609433 Sr\n0.056527 0.796166 0.609172 Sr\n0.557695 0.291124 0.109532 Sr\n0.555051 0.295761 0.608912 Sr\n0.558759 0.796567 0.109163 Sr\n0.555497 0.795999 0.609082 Sr\n0.445633 0.202070 0.386529 Sr\n0.447747 0.204326 0.892528 Sr\n0.445517 0.703181 0.387088 Sr\n0.452089 0.708522 0.893846 Sr\n0.944659 0.202278 0.387801 Sr\n0.949723 0.206778 0.893018 Sr\n0.945146 0.703863 0.388762 Sr\n0.946729 0.706339 0.894029 Sr\n0.296460 0.065588 0.105491 Ca\n0.297051 0.567243 0.105305 Ca\n0.797702 0.064573 0.105254 Ca\n0.048504 0.786693 0.105901 Ca\n0.003136 0.999531 0.498171 Fe\n0.003416 0.499551 0.499137 Fe\n0.503530 0.000450 0.500028 Fe\n0.506066 0.502487 0.002957 Fe\n0.503894 0.500391 0.499911 Fe\n0.256657 0.251828 0.004797 Fe\n0.252585 0.248525 0.497786 Fe\n0.256413 0.754067 0.006454 Fe\n0.253321 0.749594 0.498924 Fe\n0.756110 0.248444 0.001436 Fe\n0.753137 0.249639 0.499414 Fe\n0.753769 0.750169 0.500581 Fe\n0.104605 0.085791 0.246426 Fe\n0.108591 0.091837 0.751538 Fe\n0.110557 0.592487 0.250461 Fe\n0.108893 0.592361 0.751775 Fe\n0.605088 0.089037 0.248786 Fe\n0.608908 0.091286 0.751279 Fe\n0.603484 0.589290 0.246582 Fe\n0.608283 0.590501 0.749705 Fe\n0.356720 0.408359 0.246474 Fe\n0.358909 0.410173 0.751471 Fe\n0.350350 0.907236 0.244303 Fe\n0.357742 0.908929 0.748566 Fe\n0.857219 0.406807 0.248571 Fe\n0.857668 0.409021 0.748397 Fe\n0.858402 0.912943 0.248537 Fe\n0.857742 0.908751 0.749445 Fe\n0.008076 0.002231 0.007461 Co\n0.008774 0.503054 0.006029 Co\n0.506667 0.002427 0.004750 Co\n0.759329 0.755698 0.006172 Co\n0.124290 0.122516 0.491818 O\n0.125691 0.121433 0.994171 O\n0.123315 0.621314 0.490493 O\n0.125401 0.622091 0.996727 O\n0.622451 0.121555 0.491212 O\n0.625517 0.121335 0.993265 O\n0.622941 0.622061 0.490793 O\n0.624973 0.621529 0.992641 O\n0.135651 0.386500 0.014134 O\n0.132216 0.376913 0.507114 O\n0.134722 0.881333 0.015652 O\n0.131727 0.877922 0.507106 O\n0.633968 0.375811 0.009079 O\n0.630972 0.377777 0.507292 O\n0.633095 0.887400 0.012457 O\n0.630321 0.877679 0.506325 O\n0.373951 0.119582 0.491483 O\n0.376830 0.118216 0.994666 O\n0.373510 0.618612 0.490180 O\n0.373848 0.620681 0.993956 O\n0.873441 0.119119 0.490763 O\n0.876908 0.117659 0.995086 O\n0.873374 0.619404 0.490536 O\n0.884206 0.614443 0.994785 O\n0.382475 0.383749 0.012805 O\n0.380847 0.378483 0.505334 O\n0.383236 0.886479 0.013684 O\n0.382183 0.880466 0.506739 O\n0.887283 0.382836 0.010499 O\n0.881663 0.379717 0.506858 O\n0.891736 0.889041 0.018277 O\n0.881101 0.879692 0.506218 O\n0.102479 0.105803 0.146615 O\n0.081088 0.094809 0.640256 O\n0.094265 0.609056 0.146810 O\n0.081369 0.594723 0.639939 O\n0.602390 0.102836 0.147178 O\n0.581581 0.094112 0.639698 O\n0.587297 0.596320 0.139473 O\n0.578685 0.592598 0.637446 O\n0.442259 0.406340 0.357611 O\n0.441710 0.404194 0.860830 O\n0.436184 0.907796 0.356551 O\n0.442156 0.896881 0.853426 O\n0.940654 0.404087 0.359658 O\n0.942526 0.397026 0.853491 O\n0.943639 0.909690 0.360157 O\n0.942697 0.896585 0.854567 O\n0.332337 0.285050 0.139697 O\n0.331767 0.296161 0.640041 O\n0.335297 0.784749 0.139550 O\n0.329102 0.794975 0.636486 O\n0.832375 0.287900 0.140106 O\n0.829769 0.294870 0.636734 O\n0.842175 0.793163 0.144291 O\n0.828592 0.795487 0.636691 O\n0.189274 0.198467 0.359575 O\n0.192254 0.205459 0.862407 O\n0.192196 0.705939 0.361942 O\n0.192155 0.704915 0.862462 O\n0.685654 0.203230 0.360986 O\n0.694324 0.204630 0.861805 O\n0.685730 0.703400 0.358018 O\n0.695319 0.704816 0.856905 O\n0.425256 0.057182 0.239537 O\n0.435308 0.062587 0.750080 O\n0.426163 0.558920 0.240176 O\n0.435485 0.561625 0.751012 O\n0.926715 0.063910 0.241672 O\n0.935237 0.061566 0.750416 O\n0.937057 0.556876 0.248839 O\n0.935576 0.562193 0.750517 O\n0.186342 0.439875 0.249569 O\n0.185271 0.439859 0.750508 O\n0.173735 0.928013 0.241205 O\n0.184958 0.940072 0.750584 O\n0.685092 0.440306 0.249402 O\n0.684301 0.438176 0.749322 O\n0.685300 0.938397 0.250629 O\n0.684732 0.939535 0.750390 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.739618023736249,
"density_atomic": 0.07219618898138654,
"volume": 1994.5651153016645,
"volume_molar": 8.34135547175851,
"formula_full": "Sr28 Ca4 Fe28 Co4 O80",
"formula_reduced": "Sr7CaFe7CoO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1053.95582541,
"energy_per_atom": -7.319137676458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -929.27582541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.772000Z",
"spacegroup": 1
},
{
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{
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{
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"updated_at": "2021-11-28T01:35:55.800000Z",
"spacegroup": 29
}
]
}